4-benzyl-3-ethyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-5-one

• ChemBase编号: 850291
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C21H23N5O2/c1-2-17-15-24(21(28)18-13-19-22-10-6-11-26(19)23-18)12-9-20(27)25(17)14-16-7-4-3-5-8-16/h3-8,10-11,13,17H,2,9,12,14-15H2,1H3
• InChIKey: WIJWBOGFARWMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.184266
• LogD (pH = 7.4): 2.1842666
• Log P: 2.1842666
• 摩尔折射率: 116.2594 cm^3
• 极化性: 40.04238 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.42
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 4