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

• ChemBase编号: 560826
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: c12C(N(Cc3[nH]nc(c3)C)CCc1[nH]cn2)c1cocc1
• Canonical SMILES: Cc1n[nH]c(c1)CN1CCc2c(C1c1cocc1)nc[nH]2
• InChI: InChI=1S/C15H17N5O/c1-10-6-12(19-18-10)7-20-4-2-13-14(17-9-16-13)15(20)11-3-5-21-8-11/h3,5-6,8-9,15H,2,4,7H2,1H3,(H,16,17)(H,18,19)
• InChIKey: ZSJPUKCESGZXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(furan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-3-methyl-1H-pyrazole
• IUPAC传统名: 3-{[4-(furan-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-5-methyl-2H-pyrazole
• 别名: 4-(3-furyl)-5-[(3-methyl-1H-pyrazol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.928871
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.02480009
• LogD (pH = 7.4): 0.71989715
• Log P: 0.76553595
• 摩尔折射率: 79.9711 cm^3
• 极化性: 29.848368 Å^3
• 极化表面积: 73.74 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: 0.16
• LOG S: -1.4
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3