3-[2-(pyrrolidine-1-sulfonyl)ethyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea

• ChemBase编号: 457914
• 分子式: C14H19N7O3S
• 平均质量: 365.41076
• 单一同位素质量: 365.1270085
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1ccc(n2nnnc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)n1cnnn1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H19N7O3S/c22-14(15-7-10-25(23,24)20-8-1-2-9-20)17-12-3-5-13(6-4-12)21-11-16-18-19-21/h3-6,11H,1-2,7-10H2,(H2,15,17,22)
• InChIKey: IGGNMFWODDOPML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(pyrrolidine-1-sulfonyl)ethyl]-1-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(pyrrolidine-1-sulfonyl)ethyl]-1-[4-(1,2,3,4-tetrazol-1-yl)phenyl]urea
• 别名: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-N'-[4-(1H-tetrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.556279
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5629246
• LogD (pH = 7.4): -0.5629246
• Log P: -0.56292456
• 摩尔折射率: 94.9854 cm^3
• 极化性: 35.57053 Å^3
• 极化表面积: 122.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.46
• 极化表面积: 122.11 Å^2
• 可自由旋转的化学键: 5