4-chloro-N-[(4-cyanophenyl)methyl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 481398
• 分子式: C13H11ClN4O
• 平均质量: 274.70564
• 单一同位素质量: 274.06213867
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NCc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CNC(=O)c1nn(cc1Cl)C
• InChI: InChI=1S/C13H11ClN4O/c1-18-8-11(14)12(17-18)13(19)16-7-10-4-2-9(6-15)3-5-10/h2-5,8H,7H2,1H3,(H,16,19)
• InChIKey: FVCDRTZEPGKCBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[(4-cyanophenyl)methyl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[(4-cyanophenyl)methyl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-(4-cyanobenzyl)-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.343631
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0458858
• LogD (pH = 7.4): 2.0458426
• Log P: 2.0458865
• 摩尔折射率: 83.7035 cm^3
• 极化性: 26.959095 Å^3
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.03
• 极化表面积: 70.71 Å^2
• 可自由旋转的化学键: 3