2-(hydroxymethyl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 700254
• 分子式: C18H17N5O2S
• 平均质量: 367.42488
• 单一同位素质量: 367.11029581
• SMILES: c1(n[nH]c(c1)CN(C(=O)c1cc2nc([nH]c2cc1)CO)C)c1sccc1
• Canonical SMILES: OCc1[nH]c2c(n1)cc(cc2)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C18H17N5O2S/c1-23(9-12-8-15(22-21-12)16-3-2-6-26-16)18(25)11-4-5-13-14(7-11)20-17(10-24)19-13/h2-8,24H,9-10H2,1H3,(H,19,20)(H,21,22)
• InChIKey: KOYXSGJNZHJLCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.68811
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6106906
• LogD (pH = 7.4): 1.6218518
• Log P: 1.6221951
• 摩尔折射率: 99.8148 cm^3
• 极化性: 39.632515 Å^3
• 极化表面积: 97.9 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: 4
• 质子供体: 3
• Log P: 0.5
• LOG S: -2.31
• 极化表面积: 97.9 Å^2
• 可自由旋转的化学键: 5