N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide

• ChemBase编号: 782224
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: c1(nc(cs1)CNC(=O)Cc1ccc(n2nnnc2)cc1)N1CCCC1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1cnnn1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N7OS/c25-16(9-13-3-5-15(6-4-13)24-12-19-21-22-24)18-10-14-11-26-17(20-14)23-7-1-2-8-23/h3-6,11-12H,1-2,7-10H2,(H,18,25)
• InChIKey: RCEBJSXOGWZQLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-2-[4-(1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-2-[4-(1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.716077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7276024
• LogD (pH = 7.4): 1.7279761
• Log P: 1.727981
• 摩尔折射率: 101.7611 cm^3
• 极化性: 37.5627 Å^3
• 极化表面积: 88.83 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: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.0
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 6