3-[5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 646046
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: N1(C(=O)c2c(n[nH]c2)C2CCCCC2)C(c2c([nH]cn2)CC1)c1cnccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1cccnc1)nc[nH]2)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C21H24N6O/c28-21(16-12-25-26-18(16)14-5-2-1-3-6-14)27-10-8-17-19(24-13-23-17)20(27)15-7-4-9-22-11-15/h4,7,9,11-14,20H,1-3,5-6,8,10H2,(H,23,24)(H,25,26)
• InChIKey: HDNZFLNMLLBNQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC传统名: 3-[5-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• 别名: 5-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-(3-pyridinyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.089958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4556532
• LogD (pH = 7.4): 1.9454162
• Log P: 1.9577148
• 摩尔折射率: 106.9546 cm^3
• 极化性: 40.113434 Å^3
• 极化表面积: 90.56 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: 0.94
• LOG S: -1.45
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 3