2-(5-{2-[(dimethylamino)methyl]phenyl}-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 517882
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc(F)ccc1)c1c(CN(C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc(nn1c1cccc(c1)F)CC(=O)N)C
• InChI: InChI=1S/C19H20FN5O/c1-24(2)12-13-6-3-4-9-16(13)19-22-18(11-17(21)26)23-25(19)15-8-5-7-14(20)10-15/h3-10H,11-12H2,1-2H3,(H2,21,26)
• InChIKey: ZVMGJUGYOUIVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2-[(dimethylamino)methyl]phenyl}-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: 2-(5-{2-[(dimethylamino)methyl]phenyl}-1-(3-fluorophenyl)-1,2,4-triazol-3-yl)acetamide
• 别名: 2-[5-{2-[(dimethylamino)methyl]phenyl}-1-(3-fluorophenyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.242586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37440273
• LogD (pH = 7.4): 1.179067
• Log P: 3.0075722
• 摩尔折射率: 110.2452 cm^3
• 极化性: 38.377136 Å^3
• 极化表面积: 77.04 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.93
• 极化表面积: 77.04 Å^2
• 可自由旋转的化学键: 6