2-(4-chlorophenyl)-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]acetic acid

• ChemBase编号: 744874
• 分子式: C16H18ClN3O3
• 平均质量: 335.78542
• 单一同位素质量: 335.10366913
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(C(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NC(c1ccc(cc1)Cl)C(=O)O
• InChI: InChI=1S/C16H18ClN3O3/c1-3-4-12-9-13(20(2)19-12)15(21)18-14(16(22)23)10-5-7-11(17)8-6-10/h5-9,14H,3-4H2,1-2H3,(H,18,21)(H,22,23)
• InChIKey: OAVYFGHKJLSMTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-2-[(1-methyl-3-propyl-1H-pyrazol-5-yl)formamido]acetic acid
• IUPAC传统名: (4-chlorophenyl)[(2-methyl-5-propylpyrazol-3-yl)formamido]acetic acid
• 别名: (4-chlorophenyl){[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.3721795
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.55732787
• LogD (pH = 7.4): -0.72407717
• Log P: 2.498375
• 摩尔折射率: 97.8807 cm^3
• 极化性: 32.91012 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.77
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6