3-(4-ethylphenyl)-5-{6-methylimidazo[1,2-a]pyridine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 774191
• 分子式: C23H23N5O
• 平均质量: 385.46162
• 单一同位素质量: 385.19026038
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N1Cc2c(n[nH]c2CC1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)c1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C23H23N5O/c1-3-16-5-7-17(8-6-16)22-18-13-27(11-10-19(18)25-26-22)23(29)20-14-28-12-15(2)4-9-21(28)24-20/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,25,26)
• InChIKey: VRWROCGUMFNLBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.096997
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.698731
• LogD (pH = 7.4): 3.7076101
• Log P: 3.7077246
• 摩尔折射率: 115.4813 cm^3
• 极化性: 43.64458 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: 3.98
• LOG S: -5.41
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3