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

• ChemBase编号: 317856
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c(onc2C)C)ccn1
• Canonical SMILES: Cc1onc(c1Cn1ccnc1c1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C15H18N6O/c1-10-13(11(2)22-19-10)9-20-5-4-17-15(20)14-7-12-8-16-3-6-21(12)18-14/h4-5,7,16H,3,6,8-9H2,1-2H3
• InChIKey: VMHOLZJGBWWMMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7312169
• LogD (pH = 7.4): 0.0755654
• Log P: 0.6437075
• 摩尔折射率: 104.4948 cm^3
• 极化性: 31.34006 Å^3
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.05
• LOG S: -0.78
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 3