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

• ChemBase编号: 505511
• 分子式: C15H18N6OS
• 平均质量: 330.40802
• 单一同位素质量: 330.12628023
• SMILES: c1(nc([nH]n1)C)C(NC(=O)CSc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: O=C(NC(c1n[nH]c(n1)C)C)CSc1[nH]c2c(n1)cc(cc2)C
• InChI: InChI=1S/C15H18N6OS/c1-8-4-5-11-12(6-8)19-15(18-11)23-7-13(22)16-9(2)14-17-10(3)20-21-14/h4-6,9H,7H2,1-3H3,(H,16,22)(H,18,19)(H,17,20,21)
• InChIKey: DCRSCZDPCQODPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.017073
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.3096757
• LogD (pH = 7.4): 2.350909
• Log P: 2.3616524
• 摩尔折射率: 91.1124 cm^3
• 极化性: 35.329746 Å^3
• 极化表面积: 99.35 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: 1.91
• LOG S: -3.24
• 极化表面积: 99.35 Å^2
• 可自由旋转的化学键: 5