3-cyclohexyl-4-{[4-(1-methyl-1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole

• ChemBase编号: 679548
• 分子式: C20H27N7
• 平均质量: 365.47528
• 单一同位素质量: 365.2327939
• SMILES: c1(C2N(Cc3c(n[nH]c3)C3CCCCC3)CCc3c2nc[nH]3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C1N(CCc2c1nc[nH]2)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C20H27N7/c1-26-11-16(10-24-26)20-19-17(21-13-22-19)7-8-27(20)12-15-9-23-25-18(15)14-5-3-2-4-6-14/h9-11,13-14,20H,2-8,12H2,1H3,(H,21,22)(H,23,25)
• InChIKey: RUKSGYRXXDLJJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.931546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.35114
• LogD (pH = 7.4): 2.1917057
• Log P: 2.2466516
• 摩尔折射率: 117.6858 cm^3
• 极化性: 40.022728 Å^3
• 极化表面积: 78.42 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: 2
• Log P: 1.01
• LOG S: -1.72
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 4