N-benzyl-5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 436062
• 分子式: C23H22N6O2
• 平均质量: 414.45978
• 单一同位素质量: 414.18042397
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nc2n(c1)cccc2)N1CCc2c(C1)c(nn2C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H22N6O2/c1-27-19-10-12-29(23(31)18-15-28-11-6-5-9-20(28)25-18)14-17(19)21(26-27)22(30)24-13-16-7-3-2-4-8-16/h2-9,11,15H,10,12-14H2,1H3,(H,24,30)
• InChIKey: JOKZRLKVCJAYRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.975308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.507073
• LogD (pH = 7.4): 1.5114965
• Log P: 1.5115533
• 摩尔折射率: 129.4654 cm^3
• 极化性: 43.371952 Å^3
• 极化表面积: 84.53 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: 6
• 质子供体: 1
• Log P: 1.63
• LOG S: -6.29
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 4