N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 693332
• 分子式: C19H29N7O
• 平均质量: 371.47986
• 单一同位素质量: 371.24335858
• SMILES: c12n(nc(c1)CNC(=O)C(n1ncnc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C(n1cncn1)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C19H29N7O/c1-15(26-14-20-13-22-26)19(27)21-11-16-10-18-12-24(8-5-9-25(18)23-16)17-6-3-2-4-7-17/h10,13-15,17H,2-9,11-12H2,1H3,(H,21,27)
• InChIKey: ATSNTXPBQKCYBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-(1,2,4-triazol-1-yl)propanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.152736
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6260481
• LogD (pH = 7.4): 0.14737526
• Log P: 0.9609755
• 摩尔折射率: 126.7575 cm^3
• 极化性: 39.645535 Å^3

Provided by Chembridge

• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.17
• LOG S: -3.36