4-chloro-1-ethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 353858
• 分子式: C16H16ClN5O
• 平均质量: 329.78414
• 单一同位素质量: 329.10433784
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: CCn1cc(c(n1)C(=O)NCc1cccc(c1)n1cccn1)Cl
• InChI: InChI=1S/C16H16ClN5O/c1-2-21-11-14(17)15(20-21)16(23)18-10-12-5-3-6-13(9-12)22-8-4-7-19-22/h3-9,11H,2,10H2,1H3,(H,18,23)
• InChIKey: NJMNUNBPWYLNJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1-ethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1-ethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1-ethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.352147
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6323588
• LogD (pH = 7.4): 2.632373
• Log P: 2.6324167
• 摩尔折射率: 101.0922 cm^3
• 极化性: 34.013477 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.01
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5