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

• ChemBase编号: 783109
• 分子式: C24H22N4O2
• 平均质量: 398.45708
• 单一同位素质量: 398.17427596
• SMILES: c12c(noc2CCN(C(=O)c2c(n[nH]c2)C)C1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]nc1C)N1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H22N4O2/c1-16-19(14-25-26-16)24(29)28-13-12-21-20(15-28)23(27-30-21)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,14,22H,12-13,15H2,1H3,(H,25,26)
• InChIKey: GWGHNRAXXZNLPC-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]-3-methyl-1H-pyrazole
• IUPAC传统名: 4-[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridine-5-carbonyl]-3-methyl-1H-pyrazole
• 别名: 3-(diphenylmethyl)-5-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.703486
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1692977
• LogD (pH = 7.4): 3.1694753
• Log P: 3.1694994
• 摩尔折射率: 116.5437 cm^3
• 极化性: 43.04454 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: 3.11
• LOG S: -5.88
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4