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

• ChemBase编号: 793360
• 分子式: C15H17ClFN3O
• 平均质量: 309.7663832
• 单一同位素质量: 309.10441808
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C15H17ClFN3O/c1-3-7-20-10(2)11(9-19-20)15(21)18-8-12-13(16)5-4-6-14(12)17/h4-6,9H,3,7-8H2,1-2H3,(H,18,21)
• InChIKey: UWQODAQCGMDUNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.538025
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0254893
• LogD (pH = 7.4): 3.0255327
• Log P: 3.0255337
• 摩尔折射率: 92.9926 cm^3
• 极化性: 30.215956 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.05
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5