3-methyl-5-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole

• ChemBase编号: 433778
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c12c(noc2CCN(C(=O)c2[nH]nc(c2)C)C1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCc2c(C1)c(no2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c1-15-13-20(25-24-15)23(28)27-12-11-21-19(14-27)22(26-29-21)18-9-7-17(8-10-18)16-5-3-2-4-6-16/h2-10,13H,11-12,14H2,1H3,(H,24,25)
• InChIKey: YXUUAFRXLDVBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-5-[3-(4-phenylphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• IUPAC传统名: 3-methyl-5-[3-(4-phenylphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-1H-pyrazole
• 别名: 3-biphenyl-4-yl-5-[(3-methyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• LogD (pH = 7.4): 3.1257713
• Log P: 3.1273012
• 摩尔折射率: 112.3387 cm^3
• 极化性: 44.027393 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.84212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1271186

Provided by Chembridge

• Log P: 1.8
• LOG S: -3.54
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1