N-benzyl-1-(2-hydroxyethyl)-5-[4-(4-methoxyphenyl)butan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 414944
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c12c(nn(c1CCN(C2)C(CCc1ccc(cc1)OC)C)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(CCc1ccc(cc1)OC)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H34N4O3/c1-20(8-9-21-10-12-23(34-2)13-11-21)30-15-14-25-24(19-30)26(29-31(25)16-17-32)27(33)28-18-22-6-4-3-5-7-22/h3-7,10-13,20,32H,8-9,14-19H2,1-2H3,(H,28,33)
• InChIKey: BOLCACXRWUOIOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-hydroxyethyl)-5-[4-(4-methoxyphenyl)butan-2-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(2-hydroxyethyl)-5-[4-(4-methoxyphenyl)butan-2-yl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-(2-hydroxyethyl)-5-[3-(4-methoxyphenyl)-1-methylpropyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.061045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.69209635
• LogD (pH = 7.4): 2.465513
• Log P: 3.2848353
• 摩尔折射率: 146.1602 cm^3
• 极化性: 51.27366 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.19
• LOG S: -5.29
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9