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

• ChemBase编号: 422131
• 分子式: C22H20N4O
• 平均质量: 356.4204
• 单一同位素质量: 356.16371128
• SMILES: c12c(noc1CCN(C2)Cc1c(n[nH]c1)c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1CN1CCc2c(C1)c(no2)c1ccccc1
• InChI: InChI=1S/C22H20N4O/c1-3-7-16(8-4-1)21-18(13-23-24-21)14-26-12-11-20-19(15-26)22(25-27-20)17-9-5-2-6-10-17/h1-10,13H,11-12,14-15H2,(H,23,24)
• InChIKey: QMWAYSGEJNJBMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6489159
• LogD (pH = 7.4): 3.411814
• Log P: 4.1051846
• 摩尔折射率: 107.1686 cm^3
• 极化性: 42.781746 Å^3
• 极化表面积: 57.95 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: 3.77
• LOG S: -4.08
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4