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

• ChemBase编号: 659543
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(C2N(Cc3c(c4occc4)cccc3)CCc3c2nc[nH]3)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C1N(CCc2c1nc[nH]2)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C21H21N5O/c1-25-12-16(11-24-25)21-20-18(22-14-23-20)8-9-26(21)13-15-5-2-3-6-17(15)19-7-4-10-27-19/h2-7,10-12,14,21H,8-9,13H2,1H3,(H,22,23)
• InChIKey: SOUJABQCOYJJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[2-(furan-2-yl)phenyl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1-methyl-1H-pyrazole
• IUPAC传统名: 4-(5-{[2-(furan-2-yl)phenyl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1-methylpyrazole
• 别名: 5-[2-(2-furyl)benzyl]-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: 12.937703
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4859238
• LogD (pH = 7.4): 2.3476896
• Log P: 2.4050672
• 摩尔折射率: 115.7318 cm^3
• 极化性: 40.802364 Å^3
• 极化表面积: 62.88 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: 1.46
• LOG S: -2.06
• 极化表面积: 62.88 Å^2
• 可自由旋转的化学键: 4