2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-imidazole

• ChemBase编号: 358249
• 分子式: C16H16N8
• 平均质量: 320.35184
• 单一同位素质量: 320.14979255
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2c3n(nc2)cccn3)ccn1
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1Cc1cnn2c1nccc2
• InChI: InChI=1S/C16H16N8/c1-2-18-15-12(9-20-24(15)5-1)11-22-6-4-19-16(22)14-8-13-10-17-3-7-23(13)21-14/h1-2,4-6,8-9,17H,3,7,10-11H2
• InChIKey: NVLDGQCQBJWTBW-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-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}imidazole
• 别名: 3-{[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]methyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• LogD (pH = 7.4): 0.059816565
• Log P: 0.6279574
• 摩尔折射率: 121.0272 cm^3
• 极化性: 33.880444 Å^3
• 极化表面积: 77.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7468915

Provided by Chembridge

• Log P: -1.74
• LOG S: -0.35
• 极化表面积: 77.86 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1