1-cyclohexyl-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 516399
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)C2CCCCC2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C24H31N5O3/c30-23-15-28(24(31)22-12-21(26-27-22)17-9-10-17)13-20(32-16-18-6-4-5-11-25-18)14-29(23)19-7-2-1-3-8-19/h4-6,11-12,17,19-20H,1-3,7-10,13-16H2,(H,26,27)
• InChIKey: FPLGQZQBLCUFCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 1-cyclohexyl-4-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 1-cyclohexyl-4-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-6-(2-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 9.675858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7455372
• LogD (pH = 7.4): 1.751449
• Log P: 1.7537923
• 摩尔折射率: 119.878 cm^3
• 极化性: 45.95584 Å^3
• 极化表面积: 91.42 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: 3.37
• LOG S: -5.13
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 6