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

• ChemBase编号: 525237
• 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)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1nc2n(c1)cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C25H26N6O3/c1-3-26-24(32)23-19-15-30(25(33)20-16-29-11-5-4-9-22(29)27-20)12-10-21(19)31(28-23)14-17-7-6-8-18(13-17)34-2/h4-9,11,13,16H,3,10,12,14-15H2,1-2H3,(H,26,32)
• InChIKey: FBSFDIKVUOQKKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.993438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7062099
• LogD (pH = 7.4): 1.7106332
• Log P: 1.71069
• 摩尔折射率: 140.6772 cm^3
• 极化性: 47.742268 Å^3
• 极化表面积: 93.76 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: 1
• Log P: 1.87
• LOG S: -6.34
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 4