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

• ChemBase编号: 463754
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CCCc1ccccc1)CC2)CC
• InChI: InChI=1S/C26H32N4O2/c1-3-30-24-15-17-29(16-7-10-20-8-5-4-6-9-20)19-23(24)25(28-30)26(31)27-18-21-11-13-22(32-2)14-12-21/h4-6,8-9,11-14H,3,7,10,15-19H2,1-2H3,(H,27,31)
• InChIKey: QRUBARHKJPRAKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.107059
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4617174
• LogD (pH = 7.4): 3.2242358
• Log P: 3.9151702
• 摩尔折射率: 140.1977 cm^3
• 极化性: 48.816742 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.1
• LOG S: -6.0
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7