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

• ChemBase编号: 761181
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(C(=O)O)c1cc(F)ccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(c1cccc(c1)F)C(=O)O)C)C
• InChI: InChI=1S/C17H20FN3O3/c1-10(2)7-13-9-14(21(3)20-13)16(22)19-15(17(23)24)11-5-4-6-12(18)8-11/h4-6,8-10,15H,7H2,1-3H3,(H,19,22)(H,23,24)
• InChIKey: REOYOVCCCNFHBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3210554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33328667
• LogD (pH = 7.4): -0.91001624
• Log P: 2.3086584
• 摩尔折射率: 97.8409 cm^3
• 极化性: 32.559223 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: 2.28
• LOG S: -3.58
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6