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

• ChemBase编号: 840564
• 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(ccn1)CCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H20N8/c1-11-18-12(2)22(19-11)8-7-21-5-4-17-15(21)14-9-13-10-16-3-6-23(13)20-14/h4-5,9,16H,3,6-8,10H2,1-2H3
• InChIKey: SQCLXAVSAHDPJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-1-[2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3,5-dimethyl-1-[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-(3,5-dimethyl-1H-1,2,4-triazol-1-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): -2.120319
• LogD (pH = 7.4): -0.29360977
• Log P: 0.2748571
• 摩尔折射率: 119.9306 cm^3
• 极化性: 33.043686 Å^3
• 极化表面积: 78.38 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: 1
• Log P: -1.87
• LOG S: -0.18
• 极化表面积: 78.38 Å^2
• 可自由旋转的化学键: 4