1-(pentan-3-yl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 817055
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: n1(nnnc1)c1cc(NC(=O)C2N(C(CC)CC)CCC2)ccc1
• Canonical SMILES: CCC(N1CCCC1C(=O)Nc1cccc(c1)n1cnnn1)CC
• InChI: InChI=1S/C17H24N6O/c1-3-14(4-2)22-10-6-9-16(22)17(24)19-13-7-5-8-15(11-13)23-12-18-20-21-23/h5,7-8,11-12,14,16H,3-4,6,9-10H2,1-2H3,(H,19,24)
• InChIKey: OBWWECVIGDONAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pentan-3-yl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-(pentan-3-yl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(1-ethylpropyl)-N-[3-(1H-tetrazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.143167
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.47564816
• LogD (pH = 7.4): 1.2178938
• Log P: 2.5760605
• 摩尔折射率: 96.7866 cm^3
• 极化性: 36.067574 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.44
• LOG S: -2.49
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4