1-cyclohexyl-4-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 477386
• 分子式: C23H33N5O2
• 平均质量: 411.54042
• 单一同位素质量: 411.26342532
• SMILES: c1(c(n(nc1)C)C)CN1CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)Cc1cnn(c1C)C
• InChI: InChI=1S/C23H33N5O2/c1-18-19(12-25-26(18)2)13-27-14-22(30-17-20-8-6-7-11-24-20)15-28(23(29)16-27)21-9-4-3-5-10-21/h6-8,11-12,21-22H,3-5,9-10,13-17H2,1-2H3
• InChIKey: UXCPFHMVQVXISP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8946819
• LogD (pH = 7.4): 1.8436342
• Log P: 1.8892665
• 摩尔折射率: 128.0464 cm^3
• 极化性: 45.260143 Å^3
• 极化表面积: 63.49 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: 3.01
• LOG S: -2.81
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6