N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 395419
• 分子式: C17H20N6OS
• 平均质量: 356.4453
• 单一同位素质量: 356.14193029
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C)NCCSc1nccn1C
• InChI: InChI=1S/C17H20N6OS/c1-13-5-3-4-6-14(13)11-23-12-15(20-21-23)16(24)18-8-10-25-17-19-7-9-22(17)2/h3-7,9,12H,8,10-11H2,1-2H3,(H,18,24)
• InChIKey: DIXZWOFPBIEQKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-methylbenzyl)-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.712047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5003593
• LogD (pH = 7.4): 2.6750946
• Log P: 2.678
• 摩尔折射率: 110.9512 cm^3
• 极化性: 37.15755 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 1.84
• LOG S: -5.33
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7