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

• ChemBase编号: 687738
• 分子式: C17H15N5OS
• 平均质量: 337.3989
• 单一同位素质量: 337.09973113
• SMILES: c1(c(c[nH]n1)CNC(=O)c1cc2nc([nH]c2cc1)C)c1sccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C17H15N5OS/c1-10-20-13-5-4-11(7-14(13)21-10)17(23)18-8-12-9-19-22-16(12)15-3-2-6-24-15/h2-7,9H,8H2,1H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: OGFLLYPIYYMDOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.202013
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0073376
• LogD (pH = 7.4): 2.2904463
• Log P: 2.2957659
• 摩尔折射率: 93.3384 cm^3
• 极化性: 37.098026 Å^3
• 极化表面积: 86.46 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: 3
• Log P: 2.14
• LOG S: -3.49
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 4