4-(5-chloro-2-methoxyphenyl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 790277
• 分子式: C12H11ClF3N3O2
• 平均质量: 321.6828496
• 单一同位素质量: 321.04918895
• SMILES: n1(c2cc(ccc2OC)Cl)c(=O)[nH]nc1CCC(F)(F)F
• Canonical SMILES: COc1ccc(cc1n1c(CCC(F)(F)F)n[nH]c1=O)Cl
• InChI: InChI=1S/C12H11ClF3N3O2/c1-21-9-3-2-7(13)6-8(9)19-10(17-18-11(19)20)4-5-12(14,15)16/h2-3,6H,4-5H2,1H3,(H,18,20)
• InChIKey: UGMCYAARDLVBDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-chloro-2-methoxyphenyl)-3-(3,3,3-trifluoropropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(5-chloro-2-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(5-chloro-2-methoxyphenyl)-5-(3,3,3-trifluoropropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.343993
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.103358
• LogD (pH = 7.4): 3.098874
• Log P: 3.1034155
• 摩尔折射率: 69.1191 cm^3
• 极化性: 25.839252 Å^3
• 极化表面积: 53.93 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: 1.27
• LOG S: -2.63
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4