1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 468838
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c12c(noc2CCN(C1)C(=O)Cn1nccc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1)Cn1cccn1
• InChI: InChI=1S/C24H22N4O2/c29-22(17-28-14-7-13-25-28)27-15-12-21-20(16-27)24(26-30-21)23(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-11,13-14,23H,12,15-17H2
• InChIKey: JQDAFPQDESOWNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(diphenylmethyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-(pyrazol-1-yl)ethanone
• 别名: 3-(diphenylmethyl)-5-(1H-pyrazol-1-ylacetyl)-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): 2.9820929
• LogD (pH = 7.4): 2.9822042
• Log P: 2.9822056
• 摩尔折射率: 125.9966 cm^3
• 极化性: 43.334747 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.39
• LOG S: -4.95
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 5