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

• ChemBase编号: 390066
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1(ncc(c1)C1=CCN(Cc2ccc(C(=O)O)cc2)CC1)c1ncccc1
• Canonical SMILES: OC(=O)c1ccc(cc1)CN1CCC(=CC1)c1cnn(c1)c1ccccn1
• InChI: InChI=1S/C21H20N4O2/c26-21(27)18-6-4-16(5-7-18)14-24-11-8-17(9-12-24)19-13-23-25(15-19)20-3-1-2-10-22-20/h1-8,10,13,15H,9,11-12,14H2,(H,26,27)
• InChIKey: WTBJSGZJEKECOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6751318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.47231418
• LogD (pH = 7.4): 0.43289125
• Log P: 0.47467712
• 摩尔折射率: 105.8568 cm^3
• 极化性: 39.430023 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.95
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5