2-[1-(2,4-difluorophenyl)-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 767171
• 分子式: C18H18F2N6O
• 平均质量: 372.3719264
• 单一同位素质量: 372.15101567
• SMILES: n1(c(nc(n1)CC(=O)N)CN(Cc1cnccc1)C)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1nc(nn1c1ccc(cc1F)F)CC(=O)N)Cc1cccnc1
• InChI: InChI=1S/C18H18F2N6O/c1-25(10-12-3-2-6-22-9-12)11-18-23-17(8-16(21)27)24-26(18)15-5-4-13(19)7-14(15)20/h2-7,9H,8,10-11H2,1H3,(H2,21,27)
• InChIKey: RFTNHWCDVBKAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,4-difluorophenyl)-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,4-difluorophenyl)-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}-1,2,4-triazol-3-yl]acetamide
• 别名: 2-(1-(2,4-difluorophenyl)-5-{[methyl(pyridin-3-ylmethyl)amino]methyl}-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.35168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2251819
• LogD (pH = 7.4): 1.7485284
• Log P: 1.7616597
• 摩尔折射率: 97.1427 cm^3
• 极化性: 36.539246 Å^3
• 极化表面积: 89.93 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -1.67
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 7