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

• ChemBase编号: 466928
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1Cc2c(n[nH]c2CC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1n[nH]c2c1CN(CC2)C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C22H21N5O2/c1-2-29-19-8-4-3-7-15(19)21-16-13-27(12-10-17(16)24-25-21)22(28)18-14-26-11-6-5-9-20(26)23-18/h3-9,11,14H,2,10,12-13H2,1H3,(H,24,25)
• InChIKey: LMMABSSCTJBFDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.774445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4309256
• LogD (pH = 7.4): 2.4353924
• Log P: 2.4354498
• 摩尔折射率: 112.0097 cm^3
• 极化性: 42.630672 Å^3
• 极化表面积: 75.52 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: 1
• Log P: 2.46
• LOG S: -4.12
• 极化表面积: 75.52 Å^2
• 可自由旋转的化学键: 4