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

• ChemBase编号: 498172
• 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)n(nc(c1)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CC(OCc2ccncc2)CN(C(=O)C1)C1CCCCC1)C
• InChI: InChI=1S/C24H33N5O3/c1-3-29-22(13-18(2)26-29)24(31)27-14-21(32-17-19-9-11-25-12-10-19)15-28(23(30)16-27)20-7-5-4-6-8-20/h9-13,20-21H,3-8,14-17H2,1-2H3
• InChIKey: UCMODPGUGKCIPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.400301
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2684702
• LogD (pH = 7.4): 1.3714758
• Log P: 1.3730083
• 摩尔折射率: 132.9656 cm^3
• 极化性: 46.59702 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 3.2
• LOG S: -4.1
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5