2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 771910
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: c1(nc(cs1)CNC(=O)c1cc2nc([nH]c2cc1)C)N1CCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N5OS/c1-11-19-14-5-4-12(8-15(14)20-11)16(23)18-9-13-10-24-17(21-13)22-6-2-3-7-22/h4-5,8,10H,2-3,6-7,9H2,1H3,(H,18,23)(H,19,20)
• InChIKey: OHHSXJXQZNTQPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide
• 别名: 2-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.2099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8313822
• LogD (pH = 7.4): 2.114402
• Log P: 2.1197143
• 摩尔折射率: 94.126 cm^3
• 极化性: 36.220886 Å^3
• 极化表面积: 73.91 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: 3
• 质子供体: 2
• Log P: 0.83
• LOG S: -2.39
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4