3-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 402151
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C19H23N5O/c1-3-11-23-14-18(15(2)22-23)19(25)20-10-9-16-12-21-24(13-16)17-7-5-4-6-8-17/h4-8,12-14H,3,9-11H2,1-2H3,(H,20,25)
• InChIKey: YHRRTRYIPRIXGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.49319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5849001
• LogD (pH = 7.4): 2.585073
• Log P: 2.5850756
• 摩尔折射率: 110.5299 cm^3
• 极化性: 37.53181 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.93
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7