3-{1-[3-(pyridin-2-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 415111
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: c1(cc(n[nH]1)c1ncccc1)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccn1)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C21H20N4O3/c26-20(19-12-18(23-24-19)17-8-1-2-9-22-17)25-10-4-7-16(13-25)14-5-3-6-15(11-14)21(27)28/h1-3,5-6,8-9,11-12,16H,4,7,10,13H2,(H,23,24)(H,27,28)
• InChIKey: BEANXIHWURORGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 40.43105 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
• Acid pKa: 4.0415144
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2329984
• LogD (pH = 7.4): -0.44718343
• Log P: 2.7034028
• 摩尔折射率: 104.6948 cm^3

Provided by Chembridge

• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.91