N-(4-hexylphenyl)-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide

• ChemBase编号: 779109
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c([nH]nc2CO)CCN(C(=O)Nc2ccc(cc2)CCCCCC)C1
• Canonical SMILES: CCCCCCc1ccc(cc1)NC(=O)N1CCc2c(C1)c(CO)n[nH]2
• InChI: InChI=1S/C20H28N4O2/c1-2-3-4-5-6-15-7-9-16(10-8-15)21-20(26)24-12-11-18-17(13-24)19(14-25)23-22-18/h7-10,25H,2-6,11-14H2,1H3,(H,21,26)(H,22,23)
• InChIKey: QGRJHPUCTGXUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-hexylphenyl)-3-(hydroxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• IUPAC传统名: N-(4-hexylphenyl)-3-(hydroxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxamide
• 别名: N-(4-hexylphenyl)-3-(hydroxymethyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.218683
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.1349778
• LogD (pH = 7.4): 3.1349883
• Log P: 3.134995
• 摩尔折射率: 105.3285 cm^3
• 极化性: 39.122944 Å^3
• 极化表面积: 81.25 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: 3
• 质子供体: 3
• Log P: 3.0
• LOG S: -4.36
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 7