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

• ChemBase编号: 829614
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c12c(noc1CCN(C2)CCCn1nccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc2c1CN(CCCn1cccn1)CC2)c1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-3-9-20(10-4-1)24(21-11-5-2-6-12-21)25-22-19-28(18-13-23(22)30-27-25)15-8-17-29-16-7-14-26-29/h1-7,9-12,14,16,24H,8,13,15,17-19H2
• InChIKey: FKDIAFPAYVJDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}-1H-pyrazole
• IUPAC传统名: 1-{3-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]propyl}pyrazole
• 别名: 3-(diphenylmethyl)-5-[3-(1H-pyrazol-1-yl)propyl]-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): 1.5954603
• LogD (pH = 7.4): 3.3412602
• Log P: 3.9424171
• 摩尔折射率: 131.1809 cm^3
• 极化性: 45.3517 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.55
• LOG S: -5.21
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 7