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

• ChemBase编号: 452629
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: c12c(noc1CCN(C2)Cc1cn(nc1)C(C)C)c1c2c(ccc1)cccc2
• Canonical SMILES: CC(n1ncc(c1)CN1CCc2c(C1)c(no2)c1cccc2c1cccc2)C
• InChI: InChI=1S/C23H24N4O/c1-16(2)27-14-17(12-24-27)13-26-11-10-22-21(15-26)23(25-28-22)20-9-5-7-18-6-3-4-8-19(18)20/h3-9,12,14,16H,10-11,13,15H2,1-2H3
• InChIKey: QLGVFNSZOZZEAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0378115
• LogD (pH = 7.4): 3.64398
• Log P: 3.9586446
• 摩尔折射率: 123.238 cm^3
• 极化性: 44.776234 Å^3
• 极化表面积: 47.09 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: 5
• 质子供体: 0
• Log P: 4.0
• LOG S: -4.7
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3