3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)benzoic acid

• ChemBase编号: 741132
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H21N3O3/c23-18(17-15-7-2-8-16(15)20-21-17)22-9-3-6-14(11-22)12-4-1-5-13(10-12)19(24)25/h1,4-5,10,14H,2-3,6-9,11H2,(H,20,21)(H,24,25)
• InChIKey: JCANOEJWROPQOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)benzoic acid
• IUPAC传统名: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)benzoic acid
• 别名: 3-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0410748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2695767
• LogD (pH = 7.4): -0.39532855
• Log P: 2.7397776
• 摩尔折射率: 95.1227 cm^3
• 极化性: 35.0424 Å^3
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.69
• LOG S: -3.12
• 极化表面积: 86.29 Å^2
• 可自由旋转的化学键: 3