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1-phenyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)spiro[2.4]heptane-1-carboxamide

ChemBase ID: 450240
Molecular Formular: C22H29N5O
Molecular Mass: 379.49856
Monoisotopic Mass: 379.23721057
SMILES and InChIs

SMILES:
C1(C2(C1)CCCC2)(C(=O)NCCc1n2c(nn1)CCNCC2)c1ccccc1
Canonical SMILES:
O=C(C1(CC21CCCC2)c1ccccc1)NCCc1nnc2n1CCNCC2
InChI:
InChI=1S/C22H29N5O/c28-20(24-13-9-19-26-25-18-8-12-23-14-15-27(18)19)22(17-6-2-1-3-7-17)16-21(22)10-4-5-11-21/h1-3,6-7,23H,4-5,8-16H2,(H,24,28)
InChIKey:
YKLKFKJZUQQEIB-UHFFFAOYSA-N

Cite this record

CBID:450240 http://www.chembase.cn/molecule-450240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-phenyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)spiro[2.4]heptane-1-carboxamide
IUPAC Traditional name
1-phenyl-N-(2-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)spiro[2.4]heptane-1-carboxamide
Synonyms
1-phenyl-N-[2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)ethyl]spiro[2.4]heptane-1-carboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30698802 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 15.509665  H Acceptors
H Donor LogD (pH = 5.5) -1.482268 
LogD (pH = 7.4) -0.0044611944  Log P 1.5518897 
Molar Refractivity 109.7934 cm3 Polarizability 42.0249 Å3
Polar Surface Area 71.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.68  LOG S -3.4 
Polar Surface Area 71.84 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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