(2S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 697060
• 分子式: C18H19N7O2S
• 平均质量: 397.45416
• 单一同位素质量: 397.13209388
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3cc(n4nnnc4)ccc3)CCC2)c(nc(s1)C)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1sc(nc1C)C)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H19N7O2S/c1-11-16(28-12(2)20-11)18(27)24-8-4-7-15(24)17(26)21-13-5-3-6-14(9-13)25-10-19-22-23-25/h3,5-6,9-10,15H,4,7-8H2,1-2H3,(H,21,26)/t15-/m0/s1
• InChIKey: KSYPCUDTDPXEJW-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(dimethyl-1,3-thiazole-5-carbonyl)-N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-N-[3-(1H-tetrazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.119665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8842811
• LogD (pH = 7.4): 0.88436675
• Log P: 0.88436866
• 摩尔折射率: 107.5376 cm^3
• 极化性: 39.158604 Å^3
• 极化表面积: 105.9 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: 1
• Log P: -0.48
• LOG S: -3.0
• 极化表面积: 105.9 Å^2
• 可自由旋转的化学键: 4