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

• ChemBase编号: 729931
• 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(Cc3cnccc3)ccn2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C21H24N6O/c28-21(19-17-6-1-7-18(17)24-25-19)27-10-3-5-16(14-27)20-23-9-11-26(20)13-15-4-2-8-22-12-15/h2,4,8-9,11-12,16H,1,3,5-7,10,13-14H2,(H,24,25)
• InChIKey: UYEDCDVHARVDDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-1H-imidazol-1-yl]methyl}pyridine
• IUPAC传统名: 3-{[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-3-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): 1.0789093
• LogD (pH = 7.4): 1.8645025
• Log P: 1.8937329
• 摩尔折射率: 107.548 cm^3
• 极化性: 39.970722 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