N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 629550
• 分子式: C15H16N6OS
• 平均质量: 328.39214
• 单一同位素质量: 328.11063016
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H16N6OS/c1-20-12(9-17-15(20)23-2)8-16-14(22)13-10-21(19-18-13)11-6-4-3-5-7-11/h3-7,9-10H,8H2,1-2H3,(H,16,22)
• InChIKey: HAJXAZGTDPYABV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.616312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1057582
• LogD (pH = 7.4): 2.1991181
• Log P: 2.2005026
• 摩尔折射率: 90.9536 cm^3
• 极化性: 34.29414 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 1.39
• LOG S: -2.78
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5