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

• ChemBase编号: 719227
• 分子式: C16H17ClFN3O3
• 平均质量: 353.7758832
• 单一同位素质量: 353.09424732
• SMILES: c1(C(=O)NC(c2cc(c(cc2)F)Cl)C(=O)O)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC(c1ccc(c(c1)Cl)F)C(=O)O)C
• InChI: InChI=1S/C16H17ClFN3O3/c1-3-6-21-8-11(9(2)20-21)15(22)19-14(16(23)24)10-4-5-13(18)12(17)7-10/h4-5,7-8,14H,3,6H2,1-2H3,(H,19,22)(H,23,24)
• InChIKey: BTDGMBMXKOGAIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.253424
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.39698985
• LogD (pH = 7.4): -0.7929489
• Log P: 2.405086
• 摩尔折射率: 98.2643 cm^3
• 极化性: 32.701805 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: 3.26
• LOG S: -4.56
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6