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N-(3-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide

ChemBase ID: 470130
Molecular Formular: C19H29N5O2
Molecular Mass: 359.46586
Monoisotopic Mass: 359.23212519
SMILES and InChIs

SMILES:
c1(n2c(nn1)CCN(Cc1oc(cc1)C)CC2)C(NC(=O)C)CC(C)C
Canonical SMILES:
CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(o1)C)NC(=O)C)C
InChI:
InChI=1S/C19H29N5O2/c1-13(2)11-17(20-15(4)25)19-22-21-18-7-8-23(9-10-24(18)19)12-16-6-5-14(3)26-16/h5-6,13,17H,7-12H2,1-4H3,(H,20,25)
InChIKey:
IQTXWVGOXDPJLI-UHFFFAOYSA-N

Cite this record

CBID:470130 http://www.chembase.cn/molecule-470130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
IUPAC Traditional name
N-(3-methyl-1-{7-[(5-methylfuran-2-yl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide
Synonyms
N-(3-methyl-1-{7-[(5-methyl-2-furyl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)acetamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33902427 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.774884  H Acceptors
H Donor LogD (pH = 5.5) -1.2217616 
LogD (pH = 7.4) 0.5011604  Log P 1.0229882 
Molar Refractivity 102.2907 cm3 Polarizability 38.44417 Å3
Polar Surface Area 76.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.84  LOG S -3.47 
Polar Surface Area 76.19 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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