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

• ChemBase编号: 836164
• 分子式: C16H18N6
• 平均质量: 294.35432
• 单一同位素质量: 294.15929461
• SMILES: n1n(cc(n1)CN1Cc2n(nc(c2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1nn2c(c1)CN(CC2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H18N6/c1-13-9-16-12-20(7-8-21(16)18-13)10-14-11-22(19-17-14)15-5-3-2-4-6-15/h2-6,9,11H,7-8,10,12H2,1H3
• InChIKey: JUNGOARCIIJWOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-methyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1-phenyl-1H-1,2,3-triazole
• IUPAC传统名: 4-({2-methyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}methyl)-1-phenyl-1,2,3-triazole
• 别名: 2-methyl-5-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-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: 0
• LogD (pH = 5.5): 0.7269534
• LogD (pH = 7.4): 1.6858252
• Log P: 1.7332367
• 摩尔折射率: 96.8132 cm^3
• 极化性: 32.76828 Å^3
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -1.41
• 极化表面积: 51.77 Å^2
• 可自由旋转的化学键: 3