N-benzyl-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 344747
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c12c(nn(c1CCN(C2)C/C=C/c1cc(c(cc1)O)OC)C)C(=O)NCc1ccccc1
• Canonical SMILES: COc1cc(/C=C/CN2CCc3c(C2)c(nn3C)C(=O)NCc2ccccc2)ccc1O
• InChI: InChI=1S/C25H28N4O3/c1-28-21-12-14-29(13-6-9-18-10-11-22(30)23(15-18)32-2)17-20(21)24(27-28)25(31)26-16-19-7-4-3-5-8-19/h3-11,15,30H,12-14,16-17H2,1-2H3,(H,26,31)/b9-6+
• InChIKey: BQQALTHQSOVBGI-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.99243
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7168826
• LogD (pH = 7.4): 3.0108042
• Log P: 3.1314828
• 摩尔折射率: 138.3926 cm^3
• 极化性: 47.484894 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 2.73
• LOG S: -5.54
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 6