1-ethyl-5-(1-ethyl-1H-pyrazole-4-carbonyl)-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 595641
• 分子式: C23H28N6O3
• 平均质量: 436.50682
• 单一同位素质量: 436.22228879
• SMILES: c12c(nn(c1CCN(C(=O)c1cn(nc1)CC)C2)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnn(c1)CC)CC
• InChI: InChI=1S/C23H28N6O3/c1-4-28-14-17(13-25-28)23(31)27-11-10-20-19(15-27)21(26-29(20)5-2)22(30)24-12-16-6-8-18(32-3)9-7-16/h6-9,13-14H,4-5,10-12,15H2,1-3H3,(H,24,30)
• InChIKey: LLBPIRLHFMILND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-(1-ethyl-1H-pyrazole-4-carbonyl)-N-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-5-(1-ethylpyrazole-4-carbonyl)-N-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-ethyl-5-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-N-(4-methoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.990255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3231906
• LogD (pH = 7.4): 1.3232038
• Log P: 1.323204
• 摩尔折射率: 144.8228 cm^3
• 极化性: 45.20489 Å^3
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.82
• LOG S: -5.83
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 4