N-{2-[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 419767
• 分子式: C12H12ClFN4O
• 平均质量: 282.7012832
• 单一同位素质量: 282.06836692
• SMILES: n1(c(ncn1)CCNC(=O)C)c1cc(c(cc1)F)Cl
• Canonical SMILES: CC(=O)NCCc1ncnn1c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C12H12ClFN4O/c1-8(19)15-5-4-12-16-7-17-18(12)9-2-3-11(14)10(13)6-9/h2-3,6-7H,4-5H2,1H3,(H,15,19)
• InChIKey: VKMKCAVKVNXTKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[2-(3-chloro-4-fluorophenyl)-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: N-{2-[1-(3-chloro-4-fluorophenyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.823529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.374047
• LogD (pH = 7.4): 1.374085
• Log P: 1.3740855
• 摩尔折射率: 70.5586 cm^3
• 极化性: 26.738447 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: 1.38
• LOG S: -2.44
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4