N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide

• ChemBase编号: 776214
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCc1nc2c([nH]1)c(c(cc2)C)C
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCc1nc2c([nH]1)c(C)c(cc2)C
• InChI: InChI=1S/C17H22N6OS/c1-4-13-21-17(23-22-13)25-9-15(24)18-8-7-14-19-12-6-5-10(2)11(3)16(12)20-14/h5-6H,4,7-9H2,1-3H3,(H,18,24)(H,19,20)(H,21,22,23)
• InChIKey: IAAPDHLDZWCXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6,7-dimethyl-1H-1,3-benzodiazol-2-yl)ethyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]acetamide
• IUPAC传统名: N-[2-(4,5-dimethyl-3H-1,3-benzodiazol-2-yl)ethyl]-2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]acetamide
• 别名: N-[2-(6,7-dimethyl-1H-benzimidazol-2-yl)ethyl]-2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 8.249822
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.4981046
• LogD (pH = 7.4): 3.097604
• Log P: 3.1767137
• 摩尔折射率: 100.986 cm^3
• 极化性: 38.936825 Å^3
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.92
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 7