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

• ChemBase编号: 515046
• 分子式: C16H25N7OS
• 平均质量: 363.481
• 单一同位素质量: 363.18412946
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C16H25N7OS/c1-22-13(10-19-16(22)25-2)9-18-15(24)14-11-23(21-20-14)8-6-12-5-3-4-7-17-12/h10-12,17H,3-9H2,1-2H3,(H,18,24)
• InChIKey: OZAMIRWWWKSNEM-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-[2-(piperidin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1-[2-(piperidin-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1-(2-piperidin-2-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729852
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1795118
• LogD (pH = 7.4): -1.6693957
• Log P: 0.9802243
• 摩尔折射率: 110.8973 cm^3
• 极化性: 37.6632 Å^3
• 极化表面积: 89.66 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: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -3.31
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 7