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

• ChemBase编号: 423947
• 分子式: C15H22N6
• 平均质量: 286.37538
• 单一同位素质量: 286.19059473
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCN1CCCC1
• Canonical SMILES: C1CCN(C1)CCn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H22N6/c1-2-6-19(5-1)9-10-20-7-4-17-15(20)14-11-13-12-16-3-8-21(13)18-14/h4,7,11,16H,1-3,5-6,8-10,12H2
• InChIKey: TXKDAPHCEUHDNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-[2-(pyrrolidin-1-yl)ethyl]imidazole
• 别名: 2-{1-[2-(1-pyrrolidinyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.977024
• LogD (pH = 7.4): -1.7539613
• Log P: 0.6481995
• 摩尔折射率: 104.2591 cm^3
• 极化性: 32.232933 Å^3
• 极化表面积: 50.91 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: 4
• 质子供体: 1
• Log P: -0.76
• LOG S: -0.94
• 极化表面积: 50.91 Å^2
• 可自由旋转的化学键: 4