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

• ChemBase编号: 316669
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c12n(nc(c1)CNC(=O)CCn1nccc1)CCCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCn1cccn1)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C20H30N6O/c27-20(8-13-25-11-4-9-22-25)21-15-17-14-19-16-24(10-5-12-26(19)23-17)18-6-2-1-3-7-18/h4,9,11,14,18H,1-3,5-8,10,12-13,15-16H2,(H,21,27)
• InChIKey: RWHHQNYCUAJSJI-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)-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({5-cyclohexyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(pyrazol-1-yl)propanamide
• 别名: N-[(5-cyclohexyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.176731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2712238
• LogD (pH = 7.4): 0.5021446
• Log P: 1.3157437
• 摩尔折射率: 127.7889 cm^3
• 极化性: 40.51476 Å^3
• 极化表面积: 67.98 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: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.73
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 6