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

• ChemBase编号: 857147
• 分子式: C21H32N6O
• 平均质量: 384.51838
• 单一同位素质量: 384.26375967
• SMILES: n1(ncc(c1)C)C(C(=O)NCc1nn2c(c1)CN(C1CCCCC1)CCC2)C
• Canonical SMILES: O=C(C(n1ncc(c1)C)C)NCc1nn2c(c1)CN(CCC2)C1CCCCC1
• InChI: InChI=1S/C21H32N6O/c1-16-12-23-27(14-16)17(2)21(28)22-13-18-11-20-15-25(9-6-10-26(20)24-18)19-7-4-3-5-8-19/h11-12,14,17,19H,3-10,13,15H2,1-2H3,(H,22,28)
• InChIKey: YXLJOUKWSAATCQ-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-(4-methyl-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)-2-(4-methylpyrazol-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-(4-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.378174
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.42601192
• LogD (pH = 7.4): 1.3473178
• Log P: 2.1609166
• 摩尔折射率: 132.6246 cm^3
• 极化性: 42.277 Å^3
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.46
• 极化表面积: 67.98 Å^2
• 可自由旋转的化学键: 5