N-({5-cyclohexyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 648880
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: c12n(nc(c1)CNC(=O)C(Cn1ncnc1)C)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(C(Cn1cncn1)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H31N7O/c1-16(12-26-15-21-14-23-26)20(28)22-11-17-10-19-13-25(8-5-9-27(19)24-17)18-6-3-2-4-7-18/h10,14-16,18H,2-9,11-13H2,1H3,(H,22,28)
• InChIKey: PIZHZQGXGMPWOQ-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-methyl-3-(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-methyl-3-(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-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.918316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.414864
• LogD (pH = 7.4): 0.35860986
• Log P: 1.1722103
• 摩尔折射率: 131.5375 cm^3
• 极化性: 41.483475 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.57
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 6