N-{3-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl}acetamide

• ChemBase编号: 542723
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(n[nH]c2CCN(C(=O)C(NC(=O)C)CO)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: OCC(C(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2)NC(=O)C
• InChI: InChI=1S/C21H22N4O3/c1-13(27)22-19(12-26)21(28)25-10-9-18-17(11-25)20(24-23-18)16-8-4-6-14-5-2-3-7-15(14)16/h2-8,19,26H,9-12H2,1H3,(H,22,27)(H,23,24)
• InChIKey: GGMQQAUGQZMKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl}acetamide
• IUPAC传统名: N-{3-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-1-oxopropan-2-yl}acetamide
• 别名: N-{1-(hydroxymethyl)-2-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}acetamide

理论计算性质

JChem

• Acid pKa: 12.299277
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6159601
• LogD (pH = 7.4): 0.61602676
• Log P: 0.61603254
• 摩尔折射率: 105.9123 cm^3
• 极化性: 42.630478 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.26
• LOG S: -3.89
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 4