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

• ChemBase编号: 740960
• 分子式: C15H24N8OS
• 平均质量: 364.46906
• 单一同位素质量: 364.17937843
• SMILES: c1(nnn(c1)CCN1CCNCC1)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1nnn(c1)CCN1CCNCC1
• InChI: InChI=1S/C15H24N8OS/c1-21-12(10-18-15(21)25-2)9-17-14(24)13-11-23(20-19-13)8-7-22-5-3-16-4-6-22/h10-11,16H,3-9H2,1-2H3,(H,17,24)
• InChIKey: SBQROBHTCWXSCK-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-(piperazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1-[2-(piperazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1-(2-piperazin-1-ylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.707196
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.216134
• LogD (pH = 7.4): -1.8002468
• Log P: 0.025260309
• 摩尔折射率: 110.2698 cm^3
• 极化性: 37.358864 Å^3
• 极化表面积: 92.9 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: 2
• Log P: -0.89
• LOG S: -2.41
• 极化表面积: 92.9 Å^2
• 可自由旋转的化学键: 7