3-ethyl-4-methyl-N-[3-(4-methylbenzamido)phenyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 785831
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1([nH]nc(c1C)CC)C(=O)Nc1cc(NC(=O)c2ccc(cc2)C)ccc1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)Nc1cccc(c1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C21H22N4O2/c1-4-18-14(3)19(25-24-18)21(27)23-17-7-5-6-16(12-17)22-20(26)15-10-8-13(2)9-11-15/h5-12H,4H2,1-3H3,(H,22,26)(H,23,27)(H,24,25)
• InChIKey: FAGVJHBTCDYGKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-methyl-N-[3-(4-methylbenzamido)phenyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-ethyl-4-methyl-N-[3-(4-methylbenzamido)phenyl]-2H-pyrazole-3-carboxamide
• 别名: 3-ethyl-4-methyl-N-{3-[(4-methylbenzoyl)amino]phenyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.508845
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.239875
• LogD (pH = 7.4): 4.239619
• Log P: 4.239949
• 摩尔折射率: 109.9907 cm^3
• 极化性: 39.491653 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 3.64
• LOG S: -4.95
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5