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

• ChemBase编号: 466945
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CCCc1ccccc1)CC2)C)NCc1ccccc1
• InChI: InChI=1S/C24H28N4O/c1-27-22-14-16-28(15-8-13-19-9-4-2-5-10-19)18-21(22)23(26-27)24(29)25-17-20-11-6-3-7-12-20/h2-7,9-12H,8,13-18H2,1H3,(H,25,29)
• InChIKey: UVQMYKIPRRDEOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-methyl-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-methyl-5-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-methyl-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: 14.091748
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2241431
• LogD (pH = 7.4): 2.9909406
• Log P: 3.7160337
• 摩尔折射率: 128.9859 cm^3
• 极化性: 44.466755 Å^3
• 极化表面积: 50.16 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: 4
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7