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

• ChemBase编号: 821889
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1n(c(nc1)SC)C
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C15H23N7OS/c1-21-12(8-18-15(21)24-2)7-17-14(23)13-9-22(20-19-13)11-5-3-10(16)4-6-11/h8-11H,3-7,16H2,1-2H3,(H,17,23)/t10-,11+
• InChIKey: DUTLZSCQCFLLSP-PHIMTYICSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.724851
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2743933
• LogD (pH = 7.4): -1.8927305
• Log P: 0.6744316
• 摩尔折射率: 105.8365 cm^3
• 极化性: 35.829292 Å^3
• 极化表面积: 103.65 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: 5
• 质子供体: 2
• Log P: -0.39
• LOG S: -2.73
• 极化表面积: 103.65 Å^2
• 可自由旋转的化学键: 5