3-{1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 502544
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(C(=O)N2CC(c3cc(C(=O)O)ccc3)CCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H20N4O3/c26-20(19-12-18(23-24-19)14-6-8-22-9-7-14)25-10-2-5-17(13-25)15-3-1-4-16(11-15)21(27)28/h1,3-4,6-9,11-12,17H,2,5,10,13H2,(H,23,24)(H,27,28)
• InChIKey: DCKJPPKSXCXKAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 3-{1-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}benzoic acid
• 别名: 3-{1-[(3-pyridin-4-yl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.2626853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.855466
• LogD (pH = 7.4): -0.81246644
• Log P: 1.8457726
• 摩尔折射率: 105.0668 cm^3
• 极化性: 40.422626 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.88
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4