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

• ChemBase编号: 569977
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c12c(noc1CCN(C2)Cc1c(n(nc1)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1C)CN1CCc2c(C1)c(no2)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H26N4O/c1-18-21(15-26-28(18)2)16-29-14-13-23-22(17-29)25(27-30-23)24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,15,24H,13-14,16-17H2,1-2H3
• InChIKey: QHZNSWMDUMDVPT-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]pyridin-5-yl]methyl}-1,5-dimethyl-1H-pyrazole
• IUPAC传统名: 4-{[3-(diphenylmethyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1,5-dimethylpyrazole
• 别名: 5-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(diphenylmethyl)-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): 2.4900851
• LogD (pH = 7.4): 3.8576684
• Log P: 4.0047708
• 摩尔折射率: 131.9888 cm^3
• 极化性: 45.26741 Å^3
• 极化表面积: 47.09 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: 3.39
• LOG S: -5.31
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5