2-{5-[(1R,3S)-3-aminocyclohexyl]-3-(4-tert-butylphenoxymethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 831225
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: c1(nc(nn1CCO)COc1ccc(C(C)(C)C)cc1)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: OCCn1nc(nc1[C@@H]1CCC[C@@H](C1)N)COc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C21H32N4O2/c1-21(2,3)16-7-9-18(10-8-16)27-14-19-23-20(25(24-19)11-12-26)15-5-4-6-17(22)13-15/h7-10,15,17,26H,4-6,11-14,22H2,1-3H3/t15-,17+/m1/s1
• InChIKey: XAJWDMNRTAMNRU-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(1R,3S)-3-aminocyclohexyl]-3-(4-tert-butylphenoxymethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(1R,3S)-3-aminocyclohexyl]-3-(4-tert-butylphenoxymethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-{5-[(1R*,3S*)-3-aminocyclohexyl]-3-[(4-tert-butylphenoxy)methyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.383966
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.102696195
• LogD (pH = 7.4): 0.5867627
• Log P: 3.3040316
• 摩尔折射率: 118.6501 cm^3
• 极化性: 41.638668 Å^3
• 极化表面积: 86.19 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: 2.69
• LOG S: -3.21
• 极化表面积: 86.19 Å^2
• 可自由旋转的化学键: 7