2-(2-chlorophenyl)-2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}acetic acid

• ChemBase编号: 359781
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NC(c1c(Cl)cccc1)C(=O)O
• Canonical SMILES: OC(=O)C(c1ccccc1Cl)NC(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C16H18ClN3O3/c1-9(2)12-8-13(20(3)19-12)15(21)18-14(16(22)23)10-6-4-5-7-11(10)17/h4-9,14H,1-3H3,(H,18,21)(H,22,23)
• InChIKey: JSESVRYXZIIVCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chlorophenyl)-2-{[1-methyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}acetic acid
• IUPAC传统名: (2-chlorophenyl)[(5-isopropyl-2-methylpyrazol-3-yl)formamido]acetic acid
• 别名: (2-chlorophenyl){[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.5036483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7889803
• LogD (pH = 7.4): -0.5890826
• Log P: 2.6412241
• 摩尔折射率: 97.8542 cm^3
• 极化性: 32.915688 Å^3
• 极化表面积: 84.22 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: 2.29
• LOG S: -3.6
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5