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

• ChemBase编号: 577071
• 分子式: C23H20N4O2
• 平均质量: 384.4305
• 单一同位素质量: 384.1586259
• SMILES: c12c(noc2CCN(C(=O)c2c[nH]nc2)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H20N4O2/c28-23(18-13-24-25-14-18)27-12-11-20-19(15-27)22(26-29-20)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,13-14,21H,11-12,15H2,(H,24,25)
• InChIKey: IFEVSOIHGROJMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.9629965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.038095
• LogD (pH = 7.4): 3.0369515
• Log P: 3.038129
• 摩尔折射率: 111.9522 cm^3
• 极化性: 41.283585 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.21
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4