N'-(4-chloro-2-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)butanediamide

• ChemBase编号: 683432
• 分子式: C13H13ClFN5O2
• 平均质量: 325.7260232
• 单一同位素质量: 325.07418058
• SMILES: n1c([nH]nc1)CNC(=O)CCC(=O)Nc1c(cc(cc1)Cl)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)CCC(=O)NCc1ncn[nH]1
• InChI: InChI=1S/C13H13ClFN5O2/c14-8-1-2-10(9(15)5-8)19-13(22)4-3-12(21)16-6-11-17-7-18-20-11/h1-2,5,7H,3-4,6H2,(H,16,21)(H,19,22)(H,17,18,20)
• InChIKey: NAUAJEXDFCMXER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.290788
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6138481
• LogD (pH = 7.4): 0.5634295
• Log P: 0.6146029
• 摩尔折射率: 80.3555 cm^3
• 极化性: 29.20991 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: 0.57
• LOG S: -3.25
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 6