4-{5-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-methyl-1H-pyrazole

• ChemBase编号: 407398
• 分子式: C18H25N7
• 平均质量: 339.438
• 单一同位素质量: 339.21714384
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2nc([nH]c2)CCCC)cn(nc1)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCc2c(C1c1cnn(c1)C)nc[nH]2
• InChI: InChI=1S/C18H25N7/c1-3-4-5-16-19-9-14(23-16)11-25-7-6-15-17(21-12-20-15)18(25)13-8-22-24(2)10-13/h8-10,12,18H,3-7,11H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: HJXWPDQNPIHJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-methyl-1H-pyrazole
• IUPAC传统名: 4-{5-[(2-butyl-1H-imidazol-4-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-1-methylpyrazole
• 别名: 5-[(2-butyl-1H-imidazol-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

Provided by Chembridge

• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2
• Log P: -0.61
• LOG S: -1.46

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.776856
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.429429
• LogD (pH = 7.4): 1.2545438
• Log P: 1.373335
• 摩尔折射率: 108.9069 cm^3
• 极化性: 37.078487 Å^3
• 极化表面积: 78.42 Å^2