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

• ChemBase编号: 738620
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(=O)c1nc2n(c1)cccc2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C25H26N6O3/c1-17(18-7-3-2-4-8-18)26-24(33)23-19-15-30(12-10-21(19)31(28-23)13-14-32)25(34)20-16-29-11-6-5-9-22(29)27-20/h2-9,11,16-17,32H,10,12-15H2,1H3,(H,26,33)
• InChIKey: OGORVRIYDVLMCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.056982
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2335461
• LogD (pH = 7.4): 1.2379695
• Log P: 1.2380264
• 摩尔折射率: 140.1765 cm^3
• 极化性: 47.686016 Å^3
• 极化表面积: 104.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.24
• LOG S: -6.11
• 极化表面积: 104.76 Å^2
• 可自由旋转的化学键: 6