3-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

• ChemBase编号: 669531
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: n1(nc(c(c1C)CCC(=O)O)C)c1cc(c(cc1)OC)CO
• Canonical SMILES: OCc1cc(ccc1OC)n1nc(c(c1C)CCC(=O)O)C
• InChI: InChI=1S/C16H20N2O4/c1-10-14(5-7-16(20)21)11(2)18(17-10)13-4-6-15(22-3)12(8-13)9-19/h4,6,8,19H,5,7,9H2,1-3H3,(H,20,21)
• InChIKey: UWVOUEAFWBMIOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid
• IUPAC传统名: 3-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethylpyrazol-4-yl}propanoic acid
• 别名: 3-{1-[3-(hydroxymethyl)-4-methoxyphenyl]-3,5-dimethyl-1H-pyrazol-4-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 4.1030426
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.0803545
• LogD (pH = 7.4): -1.5845068
• Log P: 1.2549361
• 摩尔折射率: 83.3486 cm^3
• 极化性: 31.948145 Å^3
• 极化表面积: 84.58 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: 5
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.21
• 极化表面积: 84.58 Å^2
• 可自由旋转的化学键: 6