2-(hydroxymethyl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 827331
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(c(snn1)CNC(=O)c1cc2nc([nH]c2cc1)CO)C(C)C
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H17N5O2S/c1-8(2)14-12(23-20-19-14)6-16-15(22)9-3-4-10-11(5-9)18-13(7-21)17-10/h3-5,8,21H,6-7H2,1-2H3,(H,16,22)(H,17,18)
• InChIKey: YEJFCTGERFTZJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.702265
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.448321
• LogD (pH = 7.4): 1.459838
• Log P: 1.4601794
• 摩尔折射率: 87.5741 cm^3
• 极化性: 33.77126 Å^3
• 极化表面积: 103.79 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: 5
• 质子供体: 3
• Log P: 1.31
• LOG S: -2.73
• 极化表面积: 103.79 Å^2
• 可自由旋转的化学键: 5