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

• ChemBase编号: 431826
• 分子式: C20H27N5O3
• 平均质量: 385.46008
• 单一同位素质量: 385.21138975
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2ncccc2)CC(C)C)n(ncc1)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)c1ccnn1C)C
• InChI: InChI=1S/C20H27N5O3/c1-15(2)10-24-11-17(28-14-16-6-4-5-8-21-16)12-25(13-19(24)26)20(27)18-7-9-22-23(18)3/h4-9,15,17H,10-14H2,1-3H3
• InChIKey: VBIWMTZYFBIUGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.43161
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40318114
• LogD (pH = 7.4): 0.41123095
• Log P: 0.41133463
• 摩尔折射率: 115.8333 cm^3
• 极化性: 40.05442 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: 2.07
• LOG S: -2.73
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5