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

• ChemBase编号: 708040
• 分子式: C26H28N6O3
• 平均质量: 472.53892
• 单一同位素质量: 472.22228879
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C(=O)c1nc3n(c1)cccc3)C2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)C(=O)c1nc2n(c1)cccc2)C(=O)N(C)C
• InChI: InChI=1S/C26H28N6O3/c1-29(2)26(34)24-20-16-31(25(33)21-17-30-13-5-4-6-23(30)27-21)14-12-22(20)32(28-24)15-11-18-7-9-19(35-3)10-8-18/h4-10,13,17H,11-12,14-16H2,1-3H3
• InChIKey: IQCPURRBKAMPBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8617392
• LogD (pH = 7.4): 1.8661627
• Log P: 1.8662193
• 摩尔折射率: 145.5803 cm^3
• 极化性: 49.50403 Å^3
• 极化表面积: 84.97 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: 0
• Log P: 1.37
• LOG S: -5.43
• 极化表面积: 84.97 Å^2
• 可自由旋转的化学键: 5