2-[(3-methyl-1H-pyrazol-4-yl)formamido]-N-(2-methylphenyl)acetamide

• ChemBase编号: 421801
• 分子式: C14H16N4O2
• 平均质量: 272.30244
• 单一同位素质量: 272.12732577
• SMILES: c1(C(=O)NCC(=O)Nc2c(C)cccc2)c(n[nH]c1)C
• Canonical SMILES: O=C(Nc1ccccc1C)CNC(=O)c1c[nH]nc1C
• InChI: InChI=1S/C14H16N4O2/c1-9-5-3-4-6-12(9)17-13(19)8-15-14(20)11-7-16-18-10(11)2/h3-7H,8H2,1-2H3,(H,15,20)(H,16,18)(H,17,19)
• InChIKey: PAYNHYRYFYGBMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methyl-1H-pyrazol-4-yl)formamido]-N-(2-methylphenyl)acetamide
• IUPAC传统名: 2-[(3-methyl-1H-pyrazol-4-yl)formamido]-N-(2-methylphenyl)acetamide
• 别名: 3-methyl-N-{2-[(2-methylphenyl)amino]-2-oxoethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.8216715
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.9086173
• LogD (pH = 7.4): 0.9086572
• Log P: 0.90882295
• 摩尔折射率: 77.7151 cm^3
• 极化性: 28.000849 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.61
• LOG S: -4.07
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4