3-acetyl-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 334487
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)NC(c1c(ccc(c1)C)C)c1cnccc1
• Canonical SMILES: Cc1ccc(c(c1)C(c1cccnc1)NC(=O)c1[nH]nc(c1)C(=O)C)C
• InChI: InChI=1S/C20H20N4O2/c1-12-6-7-13(2)16(9-12)19(15-5-4-8-21-11-15)22-20(26)18-10-17(14(3)25)23-24-18/h4-11,19H,1-3H3,(H,22,26)(H,23,24)
• InChIKey: GXZVXDGESIBNQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetyl-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-acetyl-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-acetyl-N-[(2,5-dimethylphenyl)(pyridin-3-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 7.8544946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.467159
• LogD (pH = 7.4): 2.4051623
• Log P: 2.5331287
• 摩尔折射率: 100.4497 cm^3
• 极化性: 37.37611 Å^3
• 极化表面积: 87.74 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: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -1.72
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 5