4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one

• ChemBase编号: 407151
• 分子式: C27H35N5O3
• 平均质量: 477.5985
• 单一同位素质量: 477.27399001
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CC(=O)N(CC(C1)OCc1ccncc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccncc2)CN(CC1=O)Cc1c(=O)n(n(c1C)C)c1ccccc1)C
• InChI: InChI=1S/C27H35N5O3/c1-20(2)14-31-16-24(35-19-22-10-12-28-13-11-22)15-30(18-26(31)33)17-25-21(3)29(4)32(27(25)34)23-8-6-5-7-9-23/h5-13,20,24H,14-19H2,1-4H3
• InChIKey: KRUURRHAGLRAMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)methyl]-1-(2-methylpropyl)-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)methyl]-1-isobutyl-6-(4-pyridinylmethoxy)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.363635
• LogD (pH = 7.4): 1.6565921
• Log P: 1.753261
• 摩尔折射率: 136.9202 cm^3
• 极化性: 52.542057 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -1.52
• 极化表面积: 72.6 Å^2
• 可自由旋转的化学键: 7