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

• ChemBase编号: 478400
• 分子式: C15H20N8
• 平均质量: 312.3729
• 单一同位素质量: 312.18109268
• SMILES: c1(nn2c(c1)CNCC2)c1n(CCc2n(cnn2)CC)ccn1
• Canonical SMILES: CCn1cnnc1CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H20N8/c1-2-21-11-18-19-14(21)3-6-22-7-5-17-15(22)13-9-12-10-16-4-8-23(12)20-13/h5,7,9,11,16H,2-4,6,8,10H2,1H3
• InChIKey: ALYDPAFAARYWMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.6222332
• LogD (pH = 7.4): -0.80832833
• Log P: -0.24002786
• 摩尔折射率: 110.1543 cm^3
• 极化性: 33.131416 Å^3
• 极化表面积: 78.38 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: -1.6
• LOG S: -0.41
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 5