6-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-phenylimidazo[1,2-a]pyridine

• ChemBase编号: 622901
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(C(=O)N2Cc3c([nH]nc3CC)CC2)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C22H21N5O/c1-2-18-17-13-26(11-10-19(17)25-24-18)22(28)16-8-9-21-23-20(14-27(21)12-16)15-6-4-3-5-7-15/h3-9,12,14H,2,10-11,13H2,1H3,(H,24,25)
• InChIKey: CUDZXUWBZYHVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-phenylimidazo[1,2-a]pyridine
• IUPAC传统名: 6-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-2-phenylimidazo[1,2-a]pyridine
• 别名: 3-ethyl-5-[(2-phenylimidazo[1,2-a]pyridin-6-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.468815
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4944088
• LogD (pH = 7.4): 2.679375
• Log P: 2.6823688
• 摩尔折射率: 110.3883 cm^3
• 极化性: 41.873543 Å^3
• 极化表面积: 66.29 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.97
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3