5-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 556965
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ccc(CCC(O)(C)C)cc1)C(=O)N
• Canonical SMILES: NC(=O)c1n[nH]c2c1CN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C19H26N4O2/c1-19(2,25)9-7-13-3-5-14(6-4-13)11-23-10-8-16-15(12-23)17(18(20)24)22-21-16/h3-6,25H,7-12H2,1-2H3,(H2,20,24)(H,21,22)
• InChIKey: MVAJMJWZNQTWQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.157481
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.21822856
• LogD (pH = 7.4): 1.3185947
• Log P: 1.4717598
• 摩尔折射率: 100.1335 cm^3
• 极化性: 37.40147 Å^3
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.82
• LOG S: -2.4
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 6