(1R,2R)-2-[3-(2-ethoxyethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-1,2,4-triazol-1-yl]cyclohexan-1-ol

• ChemBase编号: 578003
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: n1(c(nc(n1)CCOCC)Cc1nc(sc1)C)[C@H]1[C@H](O)CCCC1
• Canonical SMILES: CCOCCc1nn(c(n1)Cc1csc(n1)C)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C17H26N4O2S/c1-3-23-9-8-16-19-17(10-13-11-24-12(2)18-13)21(20-16)14-6-4-5-7-15(14)22/h11,14-15,22H,3-10H2,1-2H3/t14-,15-/m1/s1
• InChIKey: TZGJOVKZGFQDNR-HUUCEWRRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.443524
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3326857
• LogD (pH = 7.4): 2.3345668
• Log P: 2.334591
• 摩尔折射率: 105.4767 cm^3
• 极化性: 36.029007 Å^3
• 极化表面积: 73.06 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: 1
• Log P: 1.33
• LOG S: -2.89
• 极化表面积: 73.06 Å^2
• 可自由旋转的化学键: 7