1-butyl-3-cyclopropyl-5-{6-methylpyrazolo[1,5-a]pyrimidin-3-yl}-1H-1,2,4-triazole

• ChemBase编号: 406359
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(c2nc(nn2CCCC)C2CC2)c2n(nc1)cc(cn2)C
• Canonical SMILES: CCCCn1nc(nc1c1cnn2c1ncc(c2)C)C1CC1
• InChI: InChI=1S/C16H20N6/c1-3-4-7-21-16(19-14(20-21)12-5-6-12)13-9-18-22-10-11(2)8-17-15(13)22/h8-10,12H,3-7H2,1-2H3
• InChIKey: BAIJNAQLRAOOPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4862564
• LogD (pH = 7.4): 3.4862719
• Log P: 3.486272
• 摩尔折射率: 117.8911 cm^3
• 极化性: 32.362083 Å^3
• 极化表面积: 60.9 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: 4
• 质子供体: 0
• Log P: 1.19
• LOG S: -2.38
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 5