(1R,2R)-2-[5-(1H-imidazol-1-ylmethyl)-3-[(phenylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol

• ChemBase编号: 497445
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(c(nc(n1)CSc1ccccc1)Cn1cncc1)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: O[C@@H]1CCCC[C@H]1n1nc(nc1Cn1cncc1)CSc1ccccc1
• InChI: InChI=1S/C19H23N5OS/c25-17-9-5-4-8-16(17)24-19(12-23-11-10-20-14-23)21-18(22-24)13-26-15-6-2-1-3-7-15/h1-3,6-7,10-11,14,16-17,25H,4-5,8-9,12-13H2/t16-,17-/m1/s1
• InChIKey: OKZUVORYUADWIE-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R)-2-[5-(1H-imidazol-1-ylmethyl)-3-[(phenylsulfanyl)methyl]-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol
• IUPAC传统名: (1R,2R)-2-[5-(imidazol-1-ylmethyl)-3-[(phenylsulfanyl)methyl]-1,2,4-triazol-1-yl]cyclohexan-1-ol
• 别名: (1R*,2R*)-2-{5-(1H-imidazol-1-ylmethyl)-3-[(phenylthio)methyl]-1H-1,2,4-triazol-1-yl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.439428
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1300647
• LogD (pH = 7.4): 2.7026381
• Log P: 2.7698293
• 摩尔折射率: 115.3321 cm^3
• 极化性: 39.763515 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.63
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6