2-{3-cyclopropyl-5-[2-(4-phenylphenyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 524562
• 分子式: C21H23N3O
• 平均质量: 333.42682
• 单一同位素质量: 333.18411237
• SMILES: n1c(nn(c1CCc1ccc(c2ccccc2)cc1)CCO)C1CC1
• Canonical SMILES: OCCn1nc(nc1CCc1ccc(cc1)c1ccccc1)C1CC1
• InChI: InChI=1S/C21H23N3O/c25-15-14-24-20(22-21(23-24)19-11-12-19)13-8-16-6-9-18(10-7-16)17-4-2-1-3-5-17/h1-7,9-10,19,25H,8,11-15H2
• InChIKey: SVMAHYJWKIRMAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclopropyl-5-[2-(4-phenylphenyl)ethyl]-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-cyclopropyl-5-[2-(4-phenylphenyl)ethyl]-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-(2-biphenyl-4-ylethyl)-3-cyclopropyl-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.388208
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2992663
• LogD (pH = 7.4): 4.2997165
• Log P: 4.299722
• 摩尔折射率: 111.3512 cm^3
• 极化性: 39.29148 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.14
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7