2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

• ChemBase编号: 625778
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(cn(nc1)C)C(NC(=O)CSc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: O=C(NC(c1cnn(c1)C)C)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C16H19N5OS/c1-10-4-5-13-14(6-10)20-16(19-13)23-9-15(22)18-11(2)12-7-17-21(3)8-12/h4-8,11H,9H2,1-3H3,(H,18,22)(H,19,20)
• InChIKey: IGSPTECSVWRIRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide
• IUPAC传统名: 2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]-N-[1-(1-methylpyrazol-4-yl)ethyl]acetamide
• 别名: 2-[(5-methyl-1H-benzimidazol-2-yl)thio]-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.663133
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.18624
• LogD (pH = 7.4): 2.2367857
• Log P: 2.2376835
• 摩尔折射率: 103.1278 cm^3
• 极化性: 36.206104 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: 1.99
• LOG S: -3.3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5