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

• ChemBase编号: 790649
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NC(CC(=O)O)c1c(F)cccc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NC(c1ccccc1F)CC(=O)O)C)C
• InChI: InChI=1S/C18H22FN3O3/c1-11(2)8-12-9-16(22(3)21-12)18(25)20-15(10-17(23)24)13-6-4-5-7-14(13)19/h4-7,9,11,15H,8,10H2,1-3H3,(H,20,25)(H,23,24)
• InChIKey: QWZSXCPHDGVLFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8891678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.97905695
• LogD (pH = 7.4): -0.6212143
• Log P: 2.6008554
• 摩尔折射率: 102.4652 cm^3
• 极化性: 34.38802 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.82
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7