5-(4-methylphenyl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 457497
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(n[nH]c(c1)c1ccc(cc1)C)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1n[nH]c(c1)c1ccc(cc1)C
• InChI: InChI=1S/C19H20N4O/c1-3-16(15-8-10-20-11-9-15)21-19(24)18-12-17(22-23-18)14-6-4-13(2)5-7-14/h4-12,16H,3H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: JWEUUYTZRBPRPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methylphenyl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(4-methylphenyl)-N-[1-(pyridin-4-yl)propyl]-1H-pyrazole-3-carboxamide
• 别名: 5-(4-methylphenyl)-N-[1-(4-pyridinyl)propyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.09138
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.155856
• LogD (pH = 7.4): 3.2540445
• Log P: 3.2641425
• 摩尔折射率: 94.8019 cm^3
• 极化性: 36.91833 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 2.27
• LOG S: -2.17
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5