methyl 2-(3-methylphenyl)-2-(1H-pyrazol-3-ylformamido)acetate

• ChemBase编号: 573932
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(C(=O)NC(C(=O)OC)c2cc(ccc2)C)n[nH]cc1
• Canonical SMILES: COC(=O)C(c1cccc(c1)C)NC(=O)c1cc[nH]n1
• InChI: InChI=1S/C14H15N3O3/c1-9-4-3-5-10(8-9)12(14(19)20-2)16-13(18)11-6-7-15-17-11/h3-8,12H,1-2H3,(H,15,17)(H,16,18)
• InChIKey: KJMPYKKDZRQYJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-methylphenyl)-2-(1H-pyrazol-3-ylformamido)acetate
• IUPAC传统名: methyl 2-(3-methylphenyl)-2-(1H-pyrazol-3-ylformamido)acetate
• 别名: methyl (3-methylphenyl)[(1H-pyrazol-3-ylcarbonyl)amino]acetate

理论计算性质

JChem

• Acid pKa: 9.36188
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8112634
• LogD (pH = 7.4): 1.8066442
• Log P: 1.8113246
• 摩尔折射率: 73.6013 cm^3
• 极化性: 27.65934 Å^3
• 极化表面积: 84.08 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: 1.15
• LOG S: -2.18
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 5