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

• ChemBase编号: 550452
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c12c(nn(c1CCN(C2)CC(C)C)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)CC(C)C)CC
• InChI: InChI=1S/C21H30N4O2/c1-5-25-19-10-11-24(13-15(2)3)14-18(19)20(23-25)21(26)22-12-16-6-8-17(27-4)9-7-16/h6-9,15H,5,10-14H2,1-4H3,(H,22,26)
• InChIKey: AOLHFPAJJWLIHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.107057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2743674
• LogD (pH = 7.4): 2.0334468
• Log P: 2.7017705
• 摩尔折射率: 119.9733 cm^3
• 极化性: 41.135735 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.51
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4