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

• ChemBase编号: 383949
• 分子式: C22H31N5O3
• 平均质量: 413.51324
• 单一同位素质量: 413.24268988
• SMILES: N1(C(=O)CN(C(=O)CCn2nccc2C)CC(C1)OCc1ncccc1)CC(C)C
• Canonical SMILES: CC(CN1CC(OCc2ccccn2)CN(CC1=O)C(=O)CCn1nccc1C)C
• InChI: InChI=1S/C22H31N5O3/c1-17(2)12-25-13-20(30-16-19-6-4-5-9-23-19)14-26(15-22(25)29)21(28)8-11-27-18(3)7-10-24-27/h4-7,9-10,17,20H,8,11-16H2,1-3H3
• InChIKey: LTHLHOKTMMLSAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.446133
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73978466
• LogD (pH = 7.4): 0.74819964
• Log P: 0.74830794
• 摩尔折射率: 124.6333 cm^3
• 极化性: 43.93191 Å^3
• 极化表面积: 80.56 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: 6
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.1
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 7