3-(4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}phenyl)propanoic acid

• ChemBase编号: 493248
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: n1(nc(cc1C)C)Cc1cnc(c2ccc(cc2)CCC(=O)O)cc1
• Canonical SMILES: OC(=O)CCc1ccc(cc1)c1ccc(cn1)Cn1nc(cc1C)C
• InChI: InChI=1S/C20H21N3O2/c1-14-11-15(2)23(22-14)13-17-5-9-19(21-12-17)18-7-3-16(4-8-18)6-10-20(24)25/h3-5,7-9,11-12H,6,10,13H2,1-2H3,(H,24,25)
• InChIKey: JDUQRVXUTLMUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}phenyl)propanoic acid
• IUPAC传统名: 3-(4-{5-[(3,5-dimethylpyrazol-1-yl)methyl]pyridin-2-yl}phenyl)propanoic acid
• 别名: 3-(4-{5-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]pyridin-2-yl}phenyl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.9276054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1103098
• LogD (pH = 7.4): 0.4306316
• Log P: 2.5181992
• 摩尔折射率: 107.8311 cm^3
• 极化性: 38.103256 Å^3
• 极化表面积: 68.01 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: 1
• Log P: 2.73
• LOG S: -3.58
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 6