1-(2-chlorophenyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 341970
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(Cl)cccc1)CC(=O)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1
• InChI: InChI=1S/C20H19ClN4O2/c21-16-10-4-5-11-17(16)25-20(27)24(14-18(26)23-12-6-7-13-23)19(22-25)15-8-2-1-3-9-15/h1-5,8-11H,6-7,12-14H2
• InChIKey: YDXNJWCSVCSASX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chlorophenyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-(2-chlorophenyl)-4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-5-phenyl-1,2,4-triazol-3-one
• 别名: 2-(2-chlorophenyl)-4-[2-oxo-2-(1-pyrrolidinyl)ethyl]-5-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 15.17633
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5278616
• LogD (pH = 7.4): 3.5278616
• Log P: 3.5278616
• 摩尔折射率: 103.4531 cm^3
• 极化性: 39.346245 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.97
• LOG S: -3.67
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 4