N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 435384
• 分子式: C16H19ClFN3O
• 平均质量: 323.7929632
• 单一同位素质量: 323.12006814
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1c(Cl)cccc1F
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1c(F)cccc1Cl
• InChI: InChI=1S/C16H19ClFN3O/c1-3-9-21-11(2)13(10-20-21)16(22)19-8-7-12-14(17)5-4-6-15(12)18/h4-6,10H,3,7-9H2,1-2H3,(H,19,22)
• InChIKey: WBNYZXSAAGLBCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(2-chloro-6-fluorophenyl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.766543
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3141503
• LogD (pH = 7.4): 3.3141942
• Log P: 3.314195
• 摩尔折射率: 97.7476 cm^3
• 极化性: 32.04528 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.97
• LOG S: -4.1
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6