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

• ChemBase编号: 516694
• 分子式: C16H17ClFN3O3
• 平均质量: 353.7758832
• 单一同位素质量: 353.09424732
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC(c1cc(c(cc1)F)Cl)C(=O)O
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NC(c1ccc(c(c1)Cl)F)C(=O)O)C
• InChI: InChI=1S/C16H17ClFN3O3/c1-3-4-10-8-13(21(2)20-10)15(22)19-14(16(23)24)9-5-6-12(18)11(17)7-9/h5-8,14H,3-4H2,1-2H3,(H,19,22)(H,23,24)
• InChIKey: YDGFATHECUQFPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2612023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.59040284
• LogD (pH = 7.4): -0.6056572
• Log P: 2.6019902
• 摩尔折射率: 98.0971 cm^3
• 极化性: 32.702957 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: 2.64
• LOG S: -4.03
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6