2-{5-[1-(4-chlorophenyl)cyclobutyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 862443
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(nc(nn1CCO)CCOC)C1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: OCCn1nc(nc1C1(CCC1)c1ccc(cc1)Cl)CCOC
• InChI: InChI=1S/C17H22ClN3O2/c1-23-12-7-15-19-16(21(20-15)10-11-22)17(8-2-9-17)13-3-5-14(18)6-4-13/h3-6,22H,2,7-12H2,1H3
• InChIKey: UIMYXDIDONWPLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[1-(4-chlorophenyl)cyclobutyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[1-(4-chlorophenyl)cyclobutyl]-3-(2-methoxyethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-[1-(4-chlorophenyl)cyclobutyl]-3-(2-methoxyethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.386655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1089857
• LogD (pH = 7.4): 3.1091094
• Log P: 3.1091108
• 摩尔折射率: 112.5411 cm^3
• 极化性: 34.651245 Å^3
• 极化表面积: 60.17 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: 4
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.5
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7