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

• ChemBase编号: 582668
• 分子式: C23H30N6O3
• 平均质量: 438.5227
• 单一同位素质量: 438.23793885
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1nc2n(c1)cccc2)CCC(C)C
• InChI: InChI=1S/C23H30N6O3/c1-16(2)7-12-29-19-8-11-28(14-17(19)21(26-29)22(30)24-9-13-32-3)23(31)18-15-27-10-5-4-6-20(27)25-18/h4-6,10,15-16H,7-9,11-14H2,1-3H3,(H,24,30)
• InChIKey: PNJJYYOURPEKCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.966829
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3465426
• LogD (pH = 7.4): 1.350966
• Log P: 1.3510228
• 摩尔折射率: 134.3185 cm^3
• 极化性: 45.547844 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.71
• LOG S: -6.0
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 6