3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole

• ChemBase编号: 454658
• 分子式: C20H16FN5O
• 平均质量: 361.3723432
• 单一同位素质量: 361.13388838
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N1Cc2nc([nH]c2CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1[nH]c2c(n1)CN(CC2)C(=O)c1n[nH]c2c1cccc2
• InChI: InChI=1S/C20H16FN5O/c21-13-5-3-4-12(10-13)19-22-16-8-9-26(11-17(16)23-19)20(27)18-14-6-1-2-7-15(14)24-25-18/h1-7,10H,8-9,11H2,(H,22,23)(H,24,25)
• InChIKey: ZEIVNIZQWDTIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-fluorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole
• IUPAC传统名: 3-[2-(3-fluorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1H-indazole
• 别名: 2-(3-fluorophenyl)-5-(1H-indazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 10.176414
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3552172
• LogD (pH = 7.4): 2.5621083
• Log P: 2.5662858
• 摩尔折射率: 110.2336 cm^3
• 极化性: 38.598724 Å^3
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.23
• 极化表面积: 77.67 Å^2
• 可自由旋转的化学键: 2