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

• ChemBase编号: 604123
• 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(ccn1)CCCc1c(onc1C)C
• Canonical SMILES: Cc1onc(c1CCCn1ccnc1c1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C17H22N6O/c1-12-15(13(2)24-21-12)4-3-7-22-8-6-19-17(22)16-10-14-11-18-5-9-23(14)20-16/h6,8,10,18H,3-5,7,9,11H2,1-2H3
• InChIKey: HFKCORLEFKDCPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1,2-oxazole
• IUPAC传统名: 3,5-dimethyl-4-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]-1,2-oxazole
• 别名: 2-{1-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-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): -1.0051684
• LogD (pH = 7.4): 0.8086334
• Log P: 1.3769374
• 摩尔折射率: 113.8508 cm^3
• 极化性: 34.94008 Å^3
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.71
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 5