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

• ChemBase编号: 724786
• 分子式: C17H17FN4O
• 平均质量: 312.3414832
• 单一同位素质量: 312.1386394
• SMILES: c1(n(nc(n1)CC(C)C)c1ccc(cc1)F)c1c[nH]c(=O)cc1
• Canonical SMILES: CC(Cc1nc(n(n1)c1ccc(cc1)F)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C17H17FN4O/c1-11(2)9-15-20-17(12-3-8-16(23)19-10-12)22(21-15)14-6-4-13(18)5-7-14/h3-8,10-11H,9H2,1-2H3,(H,19,23)
• InChIKey: QQBOEYZQAVRVAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.139709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.672202
• LogD (pH = 7.4): 3.6721318
• Log P: 3.6722043
• 摩尔折射率: 88.0526 cm^3
• 极化性: 32.744095 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: 3.1
• LOG S: -4.12
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4