2-[3-(3-fluorophenoxymethyl)-5-[(methylamino)(phenyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 403951
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(nc(nn1CCO)COc1cc(F)ccc1)C(c1ccccc1)NC
• Canonical SMILES: OCCn1nc(nc1C(c1ccccc1)NC)COc1cccc(c1)F
• InChI: InChI=1S/C19H21FN4O2/c1-21-18(14-6-3-2-4-7-14)19-22-17(23-24(19)10-11-25)13-26-16-9-5-8-15(20)12-16/h2-9,12,18,21,25H,10-11,13H2,1H3
• InChIKey: GXGHJIQUZNZCER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.38086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1847008
• LogD (pH = 7.4): 2.56563
• Log P: 2.719285
• 摩尔折射率: 108.1636 cm^3
• 极化性: 37.052982 Å^3
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -2.82
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 8