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

• ChemBase编号: 475679
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c12c(n[nH]c1CCN(Cc1c(onc1C)c1ccccc1)C2)C(CC)CC
• Canonical SMILES: CCC(c1n[nH]c2c1CN(CC2)Cc1c(C)noc1c1ccccc1)CC
• InChI: InChI=1S/C22H28N4O/c1-4-16(5-2)21-19-14-26(12-11-20(19)23-24-21)13-18-15(3)25-27-22(18)17-9-7-6-8-10-17/h6-10,16H,4-5,11-14H2,1-3H3,(H,23,24)
• InChIKey: GEPAUIIXMHHJPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{[3-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-phenyl-1,2-oxazole
• IUPAC传统名: 3-methyl-4-{[3-(pentan-3-yl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-5-phenyl-1,2-oxazole
• 别名: 3-(1-ethylpropyl)-5-[(3-methyl-5-phenyl-4-isoxazolyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.699529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6878597
• LogD (pH = 7.4): 3.4270823
• Log P: 4.0016594
• 摩尔折射率: 110.2403 cm^3
• 极化性: 42.659386 Å^3
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.15
• LOG S: -4.38
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 6