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

• ChemBase编号: 509929
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c12c(noc1CCN(C2)CCCn1nccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CCCn1cccn1)CC2
• InChI: InChI=1S/C19H22N4O2/c1-24-16-6-2-5-15(13-16)19-17-14-22(12-7-18(17)25-21-19)9-4-11-23-10-3-8-20-23/h2-3,5-6,8,10,13H,4,7,9,11-12,14H2,1H3
• InChIKey: QLBKJRNKUASVRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.57584876
• LogD (pH = 7.4): 1.1935159
• Log P: 2.1753213
• 摩尔折射率: 108.4254 cm^3
• 极化性: 37.868904 Å^3

Provided by Chembridge

• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -2.83