1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-1-ol

• ChemBase编号: 438063
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: n1c(n(nc1c1ccc(cc1)Cl)CCO)C(CC(C)C)O
• Canonical SMILES: OCCn1nc(nc1C(CC(C)C)O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-10(2)9-13(21)15-17-14(18-19(15)7-8-20)11-3-5-12(16)6-4-11/h3-6,10,13,20-21H,7-9H2,1-2H3
• InChIKey: YNXOXPUMPJHECG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-1-ol
• IUPAC传统名: 1-[5-(4-chlorophenyl)-2-(2-hydroxyethyl)-1,2,4-triazol-3-yl]-3-methylbutan-1-ol
• 别名: 1-[3-(4-chlorophenyl)-1-(2-hydroxyethyl)-1H-1,2,4-triazol-5-yl]-3-methylbutan-1-ol

理论计算性质

JChem

• Acid pKa: 13.395209
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0521655
• LogD (pH = 7.4): 3.0521674
• Log P: 3.052168
• 摩尔折射率: 104.9541 cm^3
• 极化性: 32.453655 Å^3
• 极化表面积: 71.17 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: 2
• Log P: 2.93
• LOG S: -3.96
• 极化表面积: 71.17 Å^2
• 可自由旋转的化学键: 6