1-cyclopentyl-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase编号: 826987
• 分子式: C14H19N5
• 平均质量: 257.33416
• 单一同位素质量: 257.16404563
• SMILES: c1(c2n(ccn2)C2CCCC2)nn2c(c1)CNCC2
• Canonical SMILES: C1CCC(C1)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H19N5/c1-2-4-11(3-1)18-7-6-16-14(18)13-9-12-10-15-5-8-19(12)17-13/h6-7,9,11,15H,1-5,8,10H2
• InChIKey: BXBJQIMJUANDNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7984705
• LogD (pH = 7.4): 1.0102749
• Log P: 1.5784594
• 摩尔折射率: 95.1122 cm^3
• 极化性: 28.863823 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.11
• LOG S: -1.29
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 2