2-(5-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl)-1-methyl-1H-imidazole

• ChemBase编号: 350684
• 分子式: C20H20FN7
• 平均质量: 377.4181032
• 单一同位素质量: 377.1764219
• SMILES: C1(N(Cc2c(n[nH]c2)c2cc(F)ccc2)CCc2c1nc[nH]2)c1n(ccn1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCc2c(C1c1nccn1C)nc[nH]2
• InChI: InChI=1S/C20H20FN7/c1-27-8-6-22-20(27)19-18-16(23-12-24-18)5-7-28(19)11-14-10-25-26-17(14)13-3-2-4-15(21)9-13/h2-4,6,8-10,12,19H,5,7,11H2,1H3,(H,23,24)(H,25,26)
• InChIKey: CAINTZVIQJCIFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.889416
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1068312
• LogD (pH = 7.4): 2.181637
• Log P: 2.2324476
• 摩尔折射率: 105.298 cm^3
• 极化性: 40.38853 Å^3
• 极化表面积: 78.42 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: 0.68
• LOG S: -1.52
• 极化表面积: 78.42 Å^2
• 可自由旋转的化学键: 4