3,5-dimethyl-4-{2-[3-(naphthalen-1-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]ethyl}-1H-pyrazole

• ChemBase编号: 724696
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(noc1CCN(C2)CCc1c([nH]nc1C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: Cc1[nH]nc(c1CCN1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H24N4O/c1-15-18(16(2)25-24-15)10-12-27-13-11-22-21(14-27)23(26-28-22)20-9-5-7-17-6-3-4-8-19(17)20/h3-9H,10-14H2,1-2H3,(H,24,25)
• InChIKey: SBSNVBPMEVKDRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.278448
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.59053755
• LogD (pH = 7.4): 2.266229
• Log P: 3.6811783
• 摩尔折射率: 113.3508 cm^3
• 极化性: 44.616215 Å^3
• 极化表面积: 57.95 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: 1
• Log P: 3.75
• LOG S: -4.11
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4