3-cyclopentyl-1-ethyl-5-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-1H-1,2,4-triazole

• ChemBase编号: 377619
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(c2c(n3c(nc2)ccn3)C)nc(nn1CC)C1CCCC1
• Canonical SMILES: CCn1nc(nc1c1cnc2n(c1C)ncc2)C1CCCC1
• InChI: InChI=1S/C16H20N6/c1-3-21-16(19-15(20-21)12-6-4-5-7-12)13-10-17-14-8-9-18-22(14)11(13)2/h8-10,12H,3-7H2,1-2H3
• InChIKey: WTHYHUZBDRNFEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-ethyl-5-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopentyl-1-ethyl-5-{7-methylpyrazolo[1,5-a]pyrimidin-6-yl}-1,2,4-triazole
• 别名: 6-(3-cyclopentyl-1-ethyl-1H-1,2,4-triazol-5-yl)-7-methylpyrazolo[1,5-a]pyrimidine

理论计算性质

Provided by Chembridge

• LOG S: -3.78
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.83

JChem

• 摩尔折射率: 118.0766 cm^3
• 极化性: 32.351185 Å^3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0699594
• LogD (pH = 7.4): 3.0700197
• Log P: 3.0700204