5-(2-methylpropyl)-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-oxazole

• ChemBase编号: 326897
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2noc(c2)CC(C)C)ccn1
• Canonical SMILES: CC(Cc1onc(c1)Cn1ccnc1c1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C17H22N6O/c1-12(2)7-15-8-13(21-24-15)11-22-5-4-19-17(22)16-9-14-10-18-3-6-23(14)20-16/h4-5,8-9,12,18H,3,6-7,10-11H2,1-2H3
• InChIKey: IMPQMCMUWABFIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylpropyl)-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]-1,2-oxazole
• IUPAC传统名: 5-(2-methylpropyl)-3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)methyl]-1,2-oxazole
• 别名: 2-{1-[(5-isobutyl-3-isoxazolyl)methyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.8
• 极化表面积: 73.7 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.52497065
• LogD (pH = 7.4): 1.2798191
• Log P: 1.8479193
• 摩尔折射率: 113.0547 cm^3
• 极化性: 35.09336 Å^3
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 5