2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine-3-carbonyl)pyridine

• ChemBase编号: 687132
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: O=C(c1ccccn1)C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H20N4O2/c23-17(15-7-1-2-9-19-15)12-5-4-10-22(11-12)18(24)16-13-6-3-8-14(13)20-21-16/h1-2,7,9,12H,3-6,8,10-11H2,(H,20,21)
• InChIKey: VCHADFGBYBBPFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine-3-carbonyl)pyridine
• IUPAC传统名: 2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidine-3-carbonyl)pyridine
• 别名: pyridin-2-yl[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-3-yl]methanone

理论计算性质

JChem

• Acid pKa: 13.925243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.883884
• LogD (pH = 7.4): 1.884479
• Log P: 1.8844868
• 摩尔折射率: 90.674 cm^3
• 极化性: 33.715416 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 0.59
• LOG S: -2.07
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 3