2-[3-(cyclopropylmethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 497741
• 分子式: C16H18F3N3O
• 平均质量: 325.3288296
• 单一同位素质量: 325.14019687
• SMILES: n1c(n(nc1CC1CC1)CCO)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: OCCn1nc(nc1Cc1cccc(c1)C(F)(F)F)CC1CC1
• InChI: InChI=1S/C16H18F3N3O/c17-16(18,19)13-3-1-2-12(8-13)10-15-20-14(9-11-4-5-11)21-22(15)6-7-23/h1-3,8,11,23H,4-7,9-10H2
• InChIKey: RHHVMNOTHXHBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-5-{[3-(trifluoromethyl)phenyl]methyl}-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{3-(cyclopropylmethyl)-5-[3-(trifluoromethyl)benzyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.387779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2920918
• LogD (pH = 7.4): 3.2923577
• Log P: 3.292361
• 摩尔折射率: 92.1628 cm^3
• 极化性: 29.512312 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: 2.26
• LOG S: -3.5
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 7