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

• ChemBase编号: 353927
• 分子式: C23H31N5O3
• 平均质量: 425.52394
• 单一同位素质量: 425.24268988
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)C(=O)c1nn(c(c1)C)C
• InChI: InChI=1S/C23H31N5O3/c1-17-12-21(25-26(17)2)23(30)27-13-20(31-16-18-8-6-7-11-24-18)14-28(22(29)15-27)19-9-4-3-5-10-19/h6-8,11-12,19-20H,3-5,9-10,13-16H2,1-2H3
• InChIKey: FRMHAAUOBBTQID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.399977
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6235698
• LogD (pH = 7.4): 1.631609
• Log P: 1.6317126
• 摩尔折射率: 128.0035 cm^3
• 极化性: 44.76615 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.99
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5