4-[3-(3,4-difluorophenyl)-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]butanamide

• ChemBase编号: 361243
• 分子式: C18H17F2N5O
• 平均质量: 357.3572864
• 单一同位素质量: 357.14011663
• SMILES: n1(nc(nc1CCCC(=O)N)c1cc(c(cc1)F)F)c1nc(ccc1)C
• Canonical SMILES: NC(=O)CCCc1nc(nn1c1cccc(n1)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5O/c1-11-4-2-6-16(22-11)25-17(7-3-5-15(21)26)23-18(24-25)12-8-9-13(19)14(20)10-12/h2,4,6,8-10H,3,5,7H2,1H3,(H2,21,26)
• InChIKey: VDELULONBOUXAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(3,4-difluorophenyl)-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]butanamide
• IUPAC传统名: 4-[5-(3,4-difluorophenyl)-2-(6-methylpyridin-2-yl)-1,2,4-triazol-3-yl]butanamide
• 别名: 4-[3-(3,4-difluorophenyl)-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]butanamide

理论计算性质

JChem

• Acid pKa: 15.357924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1987445
• LogD (pH = 7.4): 3.1989126
• Log P: 3.1989148
• 摩尔折射率: 103.943 cm^3
• 极化性: 34.946884 Å^3
• 极化表面积: 86.69 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: 2.45
• LOG S: -3.9
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6