6-[1-(3-fluorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 530350
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: c1(nc(nn1c1cc(F)ccc1)C(C)C)c1nn(c(=O)cc1)C
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1c1ccc(=O)n(n1)C)C(C)C
• InChI: InChI=1S/C16H16FN5O/c1-10(2)15-18-16(13-7-8-14(23)21(3)19-13)22(20-15)12-6-4-5-11(17)9-12/h4-10H,1-3H3
• InChIKey: JBZPRCAOLHSRPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(3-fluorophenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 6-[2-(3-fluorophenyl)-5-isopropyl-1,2,4-triazol-3-yl]-2-methylpyridazin-3-one
• 别名: 6-[1-(3-fluorophenyl)-3-isopropyl-1H-1,2,4-triazol-5-yl]-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3158636
• LogD (pH = 7.4): 3.315864
• Log P: 3.315864
• 摩尔折射率: 86.6553 cm^3
• 极化性: 31.817707 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.21
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3