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

• ChemBase编号: 404568
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2occc2)c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1C1N(CCc2c1nc[nH]2)Cc1ccco1
• InChI: InChI=1S/C20H18FN5O/c21-14-5-3-13(4-6-14)18-16(10-24-25-18)20-19-17(22-12-23-19)7-8-26(20)11-15-2-1-9-27-15/h1-6,9-10,12,20H,7-8,11H2,(H,22,23)(H,24,25)
• InChIKey: OTHUZPSEAKCAOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.92283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7681707
• LogD (pH = 7.4): 2.7381437
• Log P: 2.8099434
• 摩尔折射率: 100.3602 cm^3
• 极化性: 38.67367 Å^3
• 极化表面积: 73.74 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: 1.54
• LOG S: -2.16
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4