5-[4-(3-hydroxy-3-methylbutyl)benzoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 403553
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ccc(cc1)CCC(O)(C)C)C(=O)N
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C(=O)N)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H24N4O3/c1-19(2,26)9-7-12-3-5-13(6-4-12)18(25)23-10-8-15-14(11-23)16(17(20)24)22-21-15/h3-6,26H,7-11H2,1-2H3,(H2,20,24)(H,21,22)
• InChIKey: MTKGTPLUWBSDCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.077612
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.9294858
• LogD (pH = 7.4): 0.8500167
• Log P: 0.93060595
• 摩尔折射率: 100.4626 cm^3
• 极化性: 36.97725 Å^3
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.81
• 极化表面积: 112.31 Å^2
• 可自由旋转的化学键: 5