4-[5-(furan-3-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazole

• ChemBase编号: 577331
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: c1(nc2c([nH]1)CCN(C2)Cc1cocc1)c1c[nH]nc1
• Canonical SMILES: c1occ(c1)CN1CCc2c(C1)nc([nH]2)c1c[nH]nc1
• InChI: InChI=1S/C14H15N5O/c1-3-19(7-10-2-4-20-9-10)8-13-12(1)17-14(18-13)11-5-15-16-6-11/h2,4-6,9H,1,3,7-8H2,(H,15,16)(H,17,18)
• InChIKey: CAMAKFJQAPHRST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.576705
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.29878134
• LogD (pH = 7.4): 0.7419306
• Log P: 0.8025055
• 摩尔折射率: 86.2458 cm^3
• 极化性: 28.7613 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: 0.84
• LOG S: -0.87
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3