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

• ChemBase编号: 514207
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2n(ccn2)Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H24N6O/c28-21(19-17-7-3-8-18(17)24-25-19)27-11-4-5-15(13-27)20-23-10-12-26(20)14-16-6-1-2-9-22-16/h1-2,6,9-10,12,15H,3-5,7-8,11,13-14H2,(H,24,25)
• InChIKey: GHKSMHDQOGOOIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945004
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2350444
• LogD (pH = 7.4): 1.9478676
• Log P: 1.9752047
• 摩尔折射率: 107.0258 cm^3
• 极化性: 39.97159 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.07
• LOG S: -1.9
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4