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

• ChemBase编号: 441563
• 分子式: C18H16F3N5O
• 平均质量: 375.3477496
• 单一同位素质量: 375.13069482
• SMILES: c1(nc(nn1CC(F)(F)F)C1(CC1)c1ccccc1)c1nn(c(=O)cc1)C
• Canonical SMILES: Cn1nc(ccc1=O)c1nc(nn1CC(F)(F)F)C1(CC1)c1ccccc1
• InChI: InChI=1S/C18H16F3N5O/c1-25-14(27)8-7-13(23-25)15-22-16(24-26(15)11-18(19,20)21)17(9-10-17)12-5-3-2-4-6-12/h2-8H,9-11H2,1H3
• InChIKey: VBOZKCBLKHMZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(1-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-6-[5-(1-phenylcyclopropyl)-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]pyridazin-3-one
• 别名: 2-methyl-6-[3-(1-phenylcyclopropyl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.741155
• LogD (pH = 7.4): 3.7411554
• Log P: 3.7411554
• 摩尔折射率: 115.7189 cm^3
• 极化性: 33.667267 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.81
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 5