4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-cyclohexyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 722850
• 分子式: C23H32ClN5O2
• 平均质量: 445.98548
• 单一同位素质量: 445.22445297
• SMILES: c1(c(n(nc1C)C)Cl)CN1CC(=O)N(CC(C1)OCc1ncccc1)C1CCCCC1
• Canonical SMILES: O=C1CN(CC(CN1C1CCCCC1)OCc1ccccn1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C23H32ClN5O2/c1-17-21(23(24)27(2)26-17)14-28-12-20(31-16-18-8-6-7-11-25-18)13-29(22(30)15-28)19-9-4-3-5-10-19/h6-8,11,19-20H,3-5,9-10,12-16H2,1-2H3
• InChIKey: RFWXDEZUUSGSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-cyclohexyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1-cyclohexyl-6-(pyridin-2-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-1-cyclohexyl-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): 1.6943991
• LogD (pH = 7.4): 2.130554
• Log P: 2.1401308
• 摩尔折射率: 132.2941 cm^3
• 极化性: 47.18075 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: 3.94
• LOG S: -3.18
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 6