2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-imidazole

• ChemBase编号: 718213
• 分子式: C18H20N8
• 平均质量: 348.405
• 单一同位素质量: 348.18109268
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCc1n2c(nn1)cccc2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1CCCc1nnc2n1cccc2
• InChI: InChI=1S/C18H20N8/c1-2-9-25-16(4-1)21-22-17(25)5-3-8-24-10-7-20-18(24)15-12-14-13-19-6-11-26(14)23-15/h1-2,4,7,9-10,12,19H,3,5-6,8,11,13H2
• InChIKey: CAAKLLAPBRVEJF-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-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)-1H-imidazole
• IUPAC传统名: 2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1-(3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}propyl)imidazole
• 别名: 3-{3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]propyl}[1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.0103347
• LogD (pH = 7.4): -0.19539551
• Log P: 0.37292296
• 摩尔折射率: 122.1876 cm^3
• 极化性: 37.503716 Å^3
• 极化表面积: 77.86 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: -0.36
• LOG S: -1.74
• 极化表面积: 77.86 Å^2
• 可自由旋转的化学键: 5