6-[1-(2,5-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 751080
• 分子式: C17H16F2N4O
• 平均质量: 330.3319464
• 单一同位素质量: 330.12921759
• SMILES: n1(c(nc(n1)CC(C)C)c1[nH]c(=O)ccc1)c1cc(ccc1F)F
• Canonical SMILES: CC(Cc1nn(c(n1)c1cccc(=O)[nH]1)c1cc(F)ccc1F)C
• InChI: InChI=1S/C17H16F2N4O/c1-10(2)8-15-21-17(13-4-3-5-16(24)20-13)23(22-15)14-9-11(18)6-7-12(14)19/h3-7,9-10H,8H2,1-2H3,(H,20,24)
• InChIKey: XCKWJNBVVMCXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(2,5-difluorophenyl)-3-(2-methylpropyl)-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-[2-(2,5-difluorophenyl)-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 6-[1-(2,5-difluorophenyl)-3-isobutyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.335948
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1241813
• LogD (pH = 7.4): 3.1237285
• Log P: 3.1241882
• 摩尔折射率: 89.5751 cm^3
• 极化性: 32.46267 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.56
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4