2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 551876
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)NCc1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: O=C(Cn1nnnc1CN(C(C)C)C)NCc1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C19H27N7O2/c1-14(2)24(3)12-17-21-22-23-26(17)13-18(27)20-11-15-6-8-16(9-7-15)25-10-4-5-19(25)28/h6-9,14H,4-5,10-13H2,1-3H3,(H,20,27)
• InChIKey: HAYAROKAGHMYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
• 别名: 2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.942754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9663717
• LogD (pH = 7.4): 0.035271708
• Log P: 0.08862718
• 摩尔折射率: 118.862 cm^3
• 极化性: 40.311287 Å^3
• 极化表面积: 96.25 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: 7
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.22
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 7