4-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)benzoic acid

• ChemBase编号: 769392
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1(ncc(c1)C1=CCN(Cc2ccc(C(=O)O)cc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc(c1)C1=CCN(CC1)Cc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C23H23N3O2/c1-17-4-2-3-5-22(17)26-16-21(14-24-26)19-10-12-25(13-11-19)15-18-6-8-20(9-7-18)23(27)28/h2-10,14,16H,11-13,15H2,1H3,(H,27,28)
• InChIKey: JYEWBIGGWUWNEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-1,2,3,6-tetrahydropyridin-1-yl}methyl)benzoic acid
• IUPAC传统名: 4-({4-[1-(2-methylphenyl)pyrazol-4-yl]-3,6-dihydro-2H-pyridin-1-yl}methyl)benzoic acid
• 别名: 4-{[4-[1-(2-methylphenyl)-1H-pyrazol-4-yl]-3,6-dihydropyridin-1(2H)-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.6668825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6087407
• LogD (pH = 7.4): 1.5702313
• Log P: 1.6110553
• 摩尔折射率: 112.7414 cm^3
• 极化性: 42.78061 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -4.06
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5