3-[1-(4-methylphenyl)cyclopentyl]-5-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,2,4-oxadiazole

• ChemBase编号: 719519
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: n1(ncc2c1nccc2)Cc1nc(no1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)Cn1ncc2c1nccc2
• InChI: InChI=1S/C21H21N5O/c1-15-6-8-17(9-7-15)21(10-2-3-11-21)20-24-18(27-25-20)14-26-19-16(13-23-26)5-4-12-22-19/h4-9,12-13H,2-3,10-11,14H2,1H3
• InChIKey: MICQPFJRZYWBPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methylphenyl)cyclopentyl]-5-{1H-pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-[1-(4-methylphenyl)cyclopentyl]-5-{pyrazolo[3,4-b]pyridin-1-ylmethyl}-1,2,4-oxadiazole
• 别名: 1-({3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazol-5-yl}methyl)-1H-pyrazolo[3,4-b]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.558551
• LogD (pH = 7.4): 4.5585647
• Log P: 4.5585647
• 摩尔折射率: 124.9977 cm^3
• 极化性: 39.2961 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.9
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4