2-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 464480
• 分子式: C18H17N3O2
• 平均质量: 307.34648
• 单一同位素质量: 307.1320768
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CO)c1c2c(ccc1)cccc2
• Canonical SMILES: OCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc2c1cccc2
• InChI: InChI=1S/C18H17N3O2/c22-11-17(23)21-9-8-16-15(10-21)18(20-19-16)14-7-3-5-12-4-1-2-6-13(12)14/h1-7,22H,8-11H2,(H,19,20)
• InChIKey: WSUUPYXTAJXTFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-hydroxy-1-[3-(naphthalen-1-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 2-[3-(1-naphthyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanol

理论计算性质

JChem

• Acid pKa: 13.472164
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3821411
• LogD (pH = 7.4): 1.3822122
• Log P: 1.3822135
• 摩尔折射率: 88.7734 cm^3
• 极化性: 35.92963 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.24
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2