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

• ChemBase编号: 791183
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c12c(noc1CCN(C2)Cc1cn(nc1)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-26-14-17(13-24-26)15-27-12-11-22-21(16-27)23(25-28-22)20-9-7-19(8-10-20)18-5-3-2-4-6-18/h2-10,13-14H,11-12,15-16H2,1H3
• InChIKey: JLVWUSFSTLNYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-pyrazole
• IUPAC传统名: 1-methyl-4-{[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}pyrazole
• 别名: 3-(4-biphenylyl)-5-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): 2.0407917
• LogD (pH = 7.4): 3.5874116
• Log P: 3.8430104
• 摩尔折射率: 122.7566 cm^3
• 极化性: 44.53949 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: 3.88
• LOG S: -4.64
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4