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

• ChemBase编号: 779773
• 分子式: C16H18FN3O3
• 平均质量: 319.3308232
• 单一同位素质量: 319.13321967
• SMILES: c1(C(=O)NC(C(=O)O)c2cc(F)ccc2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC(c1cccc(c1)F)C(=O)O
• InChI: InChI=1S/C16H18FN3O3/c1-3-7-20-10(2)13(9-18-20)15(21)19-14(16(22)23)11-5-4-6-12(17)8-11/h4-6,8-9,14H,3,7H2,1-2H3,(H,19,21)(H,22,23)
• InChIKey: IVSIRGTYITXTMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3671913
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.016782327
• LogD (pH = 7.4): -1.3018401
• Log P: 1.9689076
• 摩尔折射率: 94.0177 cm^3
• 极化性: 30.733868 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: 2.55
• LOG S: -3.71
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6