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

• ChemBase编号: 785859
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: N1(C(c2c([nH]cn2)CC1)c1cocc1)Cc1c(n[nH]c1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1c1cocc1)nc[nH]2
• InChI: InChI=1S/C20H18FN5O/c21-16-3-1-13(2-4-16)18-15(9-24-25-18)10-26-7-5-17-19(23-12-22-17)20(26)14-6-8-27-11-14/h1-4,6,8-9,11-12,20H,5,7,10H2,(H,22,23)(H,24,25)
• InChIKey: PPJNVPJEPVBROD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.926346
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8729278
• LogD (pH = 7.4): 2.8212948
• Log P: 2.8899422
• 摩尔折射率: 100.4827 cm^3
• 极化性: 38.67261 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