2-{5-[(2-chloro-4-fluorophenyl)methyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 459350
• 分子式: C20H19ClFN3O
• 平均质量: 371.8357632
• 单一同位素质量: 371.12006814
• SMILES: c1(nc(n(n1)CCO)Cc1c(cc(cc1)F)Cl)C1(CC1)c1ccccc1
• Canonical SMILES: OCCn1nc(nc1Cc1ccc(cc1Cl)F)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H19ClFN3O/c21-17-13-16(22)7-6-14(17)12-18-23-19(24-25(18)10-11-26)20(8-9-20)15-4-2-1-3-5-15/h1-7,13,26H,8-12H2
• InChIKey: VMGMNBIUXCCKNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2-chloro-4-fluorophenyl)methyl]-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[(2-chloro-4-fluorophenyl)methyl]-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-(2-chloro-4-fluorobenzyl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.386799
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6806173
• LogD (pH = 7.4): 4.6807475
• Log P: 4.6807494
• 摩尔折射率: 121.7256 cm^3
• 极化性: 37.68948 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.46
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 6