4-[1-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

• ChemBase编号: 747069
• 分子式: C17H14ClFN4OS
• 平均质量: 376.8356632
• 单一同位素质量: 376.05608799
• SMILES: c1(n(nc(n1)Cc1sccc1)c1cc(c(cc1)F)Cl)C1CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)c1nc(nn1c1ccc(c(c1)Cl)F)Cc1cccs1
• InChI: InChI=1S/C17H14ClFN4OS/c18-13-7-11(3-4-14(13)19)23-17(10-6-16(24)20-9-10)21-15(22-23)8-12-2-1-5-25-12/h1-5,7,10H,6,8-9H2,(H,20,24)
• InChIKey: HOEJVWSJQSGKDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one
• IUPAC传统名: 4-[2-(3-chloro-4-fluorophenyl)-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]pyrrolidin-2-one
• 别名: 4-[1-(3-chloro-4-fluorophenyl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 12.73891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5064461
• LogD (pH = 7.4): 3.5064595
• Log P: 3.5064616
• 摩尔折射率: 94.992 cm^3
• 极化性: 36.02041 Å^3
• 极化表面积: 59.81 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: 2.21
• LOG S: -3.83
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4