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

• ChemBase编号: 372804
• 分子式: C17H22N6OS
• 平均质量: 358.46118
• 单一同位素质量: 358.15758035
• SMILES: n1(c(nnc1)SCC(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC)C
• Canonical SMILES: CCN(C(=O)CSc1nncn1C)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C17H22N6OS/c1-4-23(16(24)10-25-17-21-18-11-22(17)3)8-7-15-19-13-6-5-12(2)9-14(13)20-15/h5-6,9,11H,4,7-8,10H2,1-3H3,(H,19,20)
• InChIKey: AKRKEACOKKIKQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.07592
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9885322
• LogD (pH = 7.4): 1.4184988
• Log P: 1.4286661
• 摩尔折射率: 101.545 cm^3
• 极化性: 39.024845 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.9
• LOG S: -2.58
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 7