5-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 739083
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1cn(nc1)c1c(C)cccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C19H23N5O/c1-4-9-23-15(3)17(12-22-23)19(25)20-10-16-11-21-24(13-16)18-8-6-5-7-14(18)2/h5-8,11-13H,4,9-10H2,1-3H3,(H,20,25)
• InChIKey: RUHVRKBWTIHFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{[1-(2-methylphenyl)pyrazol-4-yl]methyl}-1-propylpyrazole-4-carboxamide
• 别名: 5-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.632017
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8779511
• LogD (pH = 7.4): 2.8780258
• Log P: 2.878027
• 摩尔折射率: 111.3743 cm^3
• 极化性: 37.453533 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.26
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6