methyl 5-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

• ChemBase ID: 847322
• Molecular Formular: C20H22N6O3
• Molecular Mass: 394.42708
• Monoisotopic Mass: 394.17533859
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N1Cc2n(nc(c2)C(=O)OC)CCC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CCC2)C(=O)c1nnn(c1C)Cc1ccccc1
• InChI: InChI=1S/C20H22N6O3/c1-14-18(21-23-26(14)12-15-7-4-3-5-8-15)19(27)24-9-6-10-25-16(13-24)11-17(22-25)20(28)29-2/h3-5,7-8,11H,6,9-10,12-13H2,1-2H3
• InChIKey: XEBPCTWKPWTKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(1-benzyl-5-methyl-1H-1,2,3-triazole-4-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• IUPAC Traditional name: methyl 5-(1-benzyl-5-methyl-1,2,3-triazole-4-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate
• Synonyms: methyl 5-[(1-benzyl-5-methyl-1H-1,2,3-triazol-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.778203
• LogD (pH = 7.4): 1.7782036
• Log P: 1.7782036
• Molar Refractivity: 129.5237 cm^3
• Polarizability: 39.75261 Å^3
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.29
• LOG S: -3.18
• Polar Surface Area: 95.14 Å^2
• Rotatable Bonds: 5