N-tert-butyl-2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butanamide

• ChemBase编号: 742284
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)NC(C)(C)C)CC)c1ccccc1
• Canonical SMILES: CCC(N1CCc2c(C1)c(n[nH]2)c1ccccc1)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H28N4O/c1-5-17(19(25)21-20(2,3)4)24-12-11-16-15(13-24)18(23-22-16)14-9-7-6-8-10-14/h6-10,17H,5,11-13H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: MJVJIIURHYEZJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butanamide
• IUPAC传统名: N-tert-butyl-2-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butanamide
• 别名: N-(tert-butyl)-2-(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.359342
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.9643847
• LogD (pH = 7.4): 2.6285203
• Log P: 3.0230534
• 摩尔折射率: 101.9768 cm^3
• 极化性: 40.29379 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -4.86
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5