3-(2-aminoethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 620077
• 分子式: C11H10ClF3N4O
• 平均质量: 306.6715096
• 单一同位素质量: 306.0495233
• SMILES: n1(c(=O)[nH]nc1CCN)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: NCCc1n[nH]c(=O)n1c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C11H10ClF3N4O/c12-8-2-1-6(5-7(8)11(13,14)15)19-9(3-4-16)17-18-10(19)20/h1-2,5H,3-4,16H2,(H,18,20)
• InChIKey: JUNZKCKORVZTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-aminoethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-(2-aminoethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2H-1,2,4-triazol-3-one
• 别名: 5-(2-aminoethyl)-4-[4-chloro-3-(trifluoromethyl)phenyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.510108
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.763417
• LogD (pH = 7.4): 0.60412157
• Log P: 1.6990603
• 摩尔折射率: 66.6775 cm^3
• 极化性: 24.791763 Å^3
• 极化表面积: 70.72 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: 2
• Log P: 3.45
• LOG S: -4.38
• 极化表面积: 76.7 Å^2
• 可自由旋转的化学键: 3