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

• ChemBase编号: 455021
• 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(CC(C)(C)C)CCC2)ccc1
• Canonical SMILES: O=C(C1CCCN1CC(C)(C)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C17H24N6O/c1-17(2,3)11-22-9-5-8-15(22)16(24)19-13-6-4-7-14(10-13)23-12-18-20-21-23/h4,6-7,10,12,15H,5,8-9,11H2,1-3H3,(H,19,24)
• InChIKey: GFFOYHFKKMAWAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.14318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3630591
• LogD (pH = 7.4): 1.4068922
• Log P: 2.3799367
• 摩尔折射率: 96.7135 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.4
• LOG S: -2.93
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5