2-[4-(4-fluorophenyl)-2-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy]acetic acid

• ChemBase编号: 718445
• 分子式: C20H20FN3O3
• 平均质量: 369.3895032
• 单一同位素质量: 369.14886974
• SMILES: c1(cc(c2ccc(cc2)F)ccc1OCC(=O)O)CN(Cc1n[nH]cc1)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)O)c1ccc(cc1)F)Cc1n[nH]cc1
• InChI: InChI=1S/C20H20FN3O3/c1-24(12-18-8-9-22-23-18)11-16-10-15(14-2-5-17(21)6-3-14)4-7-19(16)27-13-20(25)26/h2-10H,11-13H2,1H3,(H,22,23)(H,25,26)
• InChIKey: VGNAJYHHYPMDDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-fluorophenyl)-2-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxy]acetic acid
• IUPAC传统名: 4-(4-fluorophenyl)-2-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}phenoxyacetic acid
• 别名: [(4'-fluoro-3-{[methyl(1H-pyrazol-3-ylmethyl)amino]methyl}biphenyl-4-yl)oxy]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2614052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.48463023
• LogD (pH = 7.4): -0.13453567
• Log P: 0.504042
• 摩尔折射率: 100.2789 cm^3
• 极化性: 39.23588 Å^3
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.66
• LOG S: -6.24
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 8