2-{5-[4-(aminomethyl)phenyl]-3-(3,4-difluorophenyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 453632
• 分子式: C17H16F2N4O
• 平均质量: 330.3319464
• 单一同位素质量: 330.12921759
• SMILES: n1c(nn(c1c1ccc(cc1)CN)CCO)c1cc(c(cc1)F)F
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)CN)c1ccc(c(c1)F)F
• InChI: InChI=1S/C17H16F2N4O/c18-14-6-5-13(9-15(14)19)16-21-17(23(22-16)7-8-24)12-3-1-11(10-20)2-4-12/h1-6,9,24H,7-8,10,20H2
• InChIKey: ODFAUWXNWDDFIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.384546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3189623
• LogD (pH = 7.4): 0.82865894
• Log P: 2.8139591
• 摩尔折射率: 119.8467 cm^3
• 极化性: 33.699306 Å^3
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.86
• 极化表面积: 76.96 Å^2
• 可自由旋转的化学键: 5