3-methyl-5-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 411813
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c12c(noc2CCN(C(=O)c2[nH]nc(c2)C)C1)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)c(no2)c1cccc2c1cccc2
• InChI: InChI=1S/C21H18N4O2/c1-13-11-18(23-22-13)21(26)25-10-9-19-17(12-25)20(24-27-19)16-8-4-6-14-5-2-3-7-15(14)16/h2-8,11H,9-10,12H2,1H3,(H,22,23)
• InChIKey: QJAFLKIULUCAFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-methyl-5-[3-(naphthalen-1-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• 别名: 5-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-3-(1-naphthyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 9.84212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.46937
• LogD (pH = 7.4): 2.4680226
• Log P: 2.4695528
• 摩尔折射率: 103.6527 cm^3
• 极化性: 40.57837 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -2.99
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 2