1-cyclohexyl-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 467392
• 分子式: C24H33N5O3
• 平均质量: 439.55052
• 单一同位素质量: 439.25833994
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ccncc2)C2CCCCC2)cc(n[nH]1)C(C)C
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccncc1)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C24H33N5O3/c1-17(2)21-12-22(27-26-21)24(31)28-13-20(32-16-18-8-10-25-11-9-18)14-29(23(30)15-28)19-6-4-3-5-7-19/h8-12,17,19-20H,3-7,13-16H2,1-2H3,(H,26,27)
• InChIKey: YGQJPYKJVZLIEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.711173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0314934
• LogD (pH = 7.4): 2.1324496
• Log P: 2.1360464
• 摩尔折射率: 122.2024 cm^3
• 极化性: 46.67552 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: 3.71
• LOG S: -4.74
• 极化表面积: 91.42 Å^2
• 可自由旋转的化学键: 5