N'-(3-chloro-4-fluorophenyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]butanediamide

• ChemBase编号: 775785
• 分子式: C15H17ClFN5O2
• 平均质量: 353.7791832
• 单一同位素质量: 353.10548071
• SMILES: c1(nnc([nH]1)C)C(NC(=O)CCC(=O)Nc1cc(c(cc1)F)Cl)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)F)CCC(=O)NC(c1nnc([nH]1)C)C
• InChI: InChI=1S/C15H17ClFN5O2/c1-8(15-19-9(2)21-22-15)18-13(23)5-6-14(24)20-10-3-4-12(17)11(16)7-10/h3-4,7-8H,5-6H2,1-2H3,(H,18,23)(H,20,24)(H,19,21,22)
• InChIKey: WOCBECCLBIBREH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-fluorophenyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]butanediamide
• IUPAC传统名: N'-(3-chloro-4-fluorophenyl)-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]succinamide
• 别名: N-(3-chloro-4-fluorophenyl)-N'-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 10.232638
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6091759
• LogD (pH = 7.4): 0.6092763
• Log P: 0.6098459
• 摩尔折射率: 89.5996 cm^3
• 极化性: 32.806705 Å^3
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.99
• LOG S: -2.62
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6