N-(5-oxo-1-phenylpyrrolidin-3-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 509285
• 分子式: C15H14N8O2
• 平均质量: 338.32406
• 单一同位素质量: 338.12397173
• SMILES: c1(c(C(=O)NC2CC(=O)N(C2)c2ccccc2)c[nH]n1)n1nnnc1
• Canonical SMILES: O=C1CC(CN1c1ccccc1)NC(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C15H14N8O2/c24-13-6-10(8-22(13)11-4-2-1-3-5-11)18-15(25)12-7-16-19-14(12)23-9-17-20-21-23/h1-5,7,9-10H,6,8H2,(H,16,19)(H,18,25)
• InChIKey: FVLBYBUMKTWLGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-oxo-1-phenylpyrrolidin-3-yl)-3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-(5-oxo-1-phenylpyrrolidin-3-yl)-3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carboxamide
• 别名: N-(5-oxo-1-phenyl-3-pyrrolidinyl)-3-(1H-tetrazol-1-yl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.069594
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11478302
• LogD (pH = 7.4): -0.11477518
• Log P: -0.11476582
• 摩尔折射率: 90.8473 cm^3
• 极化性: 32.194103 Å^3
• 极化表面积: 121.69 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: 6
• 质子供体: 2
• Log P: -0.73
• LOG S: -2.35
• 极化表面积: 121.69 Å^2
• 可自由旋转的化学键: 4