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

• ChemBase编号: 493844
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(C(=O)CN(CC(C1)OCc1ccncc1)CC(C)(C)C)Cc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CN1CC(OCc2ccncc2)CN(CC1=O)CC(C)(C)C
• InChI: InChI=1S/C21H31N5O2/c1-21(2,3)16-25-12-19(28-15-17-5-7-22-8-6-17)13-26(20(27)14-25)11-18-9-23-24(4)10-18/h5-10,19H,11-16H2,1-4H3
• InChIKey: PZQPGZGPWJTHMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,2-dimethylpropyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• IUPAC传统名: 4-(2,2-dimethylpropyl)-1-[(1-methylpyrazol-4-yl)methyl]-6-(pyridin-4-ylmethoxy)-1,4-diazepan-2-one
• 别名: 4-(2,2-dimethylpropyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-(4-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): -0.59804285
• LogD (pH = 7.4): 1.0983651
• Log P: 1.4312668
• 摩尔折射率: 120.547 cm^3
• 极化性: 42.38281 Å^3
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.62
• LOG S: -0.73
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 7