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N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide

ChemBase ID: 320989
Molecular Formular: C22H33N5O2
Molecular Mass: 399.52972
Monoisotopic Mass: 399.26342532
SMILES and InChIs

SMILES:
n12c(nnc1CCN(CC1=CC[C@@H](C(=C)C)CC1)CC2)CNC(=O)C1COCC1
Canonical SMILES:
CC(=C)[C@H]1CCC(=CC1)CN1CCc2n(CC1)c(nn2)CNC(=O)C1COCC1
InChI:
InChI=1S/C22H33N5O2/c1-16(2)18-5-3-17(4-6-18)14-26-9-7-20-24-25-21(27(20)11-10-26)13-23-22(28)19-8-12-29-15-19/h3,18-19H,1,4-15H2,2H3,(H,23,28)/t18-,19?/m1/s1
InChIKey:
VIDPYZJWXTZZGJ-MRTLOADZSA-N

Cite this record

CBID:320989 http://www.chembase.cn/molecule-320989.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
IUPAC Traditional name
N-[(7-{[(4S)-4-(prop-1-en-2-yl)cyclohex-1-en-1-yl]methyl}-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]oxolane-3-carboxamide
Synonyms
N-[(7-{[(4S)-4-isopropenyl-1-cyclohexen-1-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)methyl]tetrahydro-3-furancarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11082553 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.203497  H Acceptors
H Donor LogD (pH = 5.5) -1.6297021 
LogD (pH = 7.4) 0.13056378  Log P 0.80579585 
Molar Refractivity 115.9594 cm3 Polarizability 43.69632 Å3
Polar Surface Area 72.28 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.1  LOG S -3.21 
Polar Surface Area 72.28 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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