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

• ChemBase编号: 321610
• 分子式: C23H26N6O3
• 平均质量: 434.49094
• 单一同位素质量: 434.20663872
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncc(nc1)C)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cnc(cn1)C)CC
• InChI: InChI=1S/C23H26N6O3/c1-4-29-20-9-10-28(23(31)19-13-24-15(2)11-25-19)14-18(20)21(27-29)22(30)26-12-16-5-7-17(32-3)8-6-16/h5-8,11,13H,4,9-10,12,14H2,1-3H3,(H,26,30)
• InChIKey: CHTMGTJOWHETFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.99025
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.62040955
• LogD (pH = 7.4): 0.6204116
• Log P: 0.6204117
• 摩尔折射率: 131.0765 cm^3
• 极化性: 44.770065 Å^3
• 极化表面积: 102.24 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: 1.11
• LOG S: -5.65
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 4