3-[(3-chlorophenyl)methyl]-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1-ethyl-1H-1,2,4-triazole

• ChemBase编号: 831342
• 分子式: C19H19ClN6
• 平均质量: 366.84736
• 单一同位素质量: 366.13597232
• SMILES: c12c(c3nc(nn3CC)Cc3cc(Cl)ccc3)cnn1c(cc(n2)C)C
• Canonical SMILES: CCn1nc(nc1c1cnn2c1nc(C)cc2C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C19H19ClN6/c1-4-25-18(16-11-21-26-13(3)8-12(2)22-19(16)26)23-17(24-25)10-14-6-5-7-15(20)9-14/h5-9,11H,4,10H2,1-3H3
• InChIKey: DGPOWHUUTQQHSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-chlorophenyl)methyl]-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1-ethyl-1H-1,2,4-triazole
• IUPAC传统名: 3-[(3-chlorophenyl)methyl]-5-{5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}-1-ethyl-1,2,4-triazole
• 别名: 3-[3-(3-chlorobenzyl)-1-ethyl-1H-1,2,4-triazol-5-yl]-5,7-dimethylpyrazolo[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): 4.085361
• LogD (pH = 7.4): 4.085378
• Log P: 4.085378
• 摩尔折射率: 135.5936 cm^3
• 极化性: 38.94387 Å^3
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.99
• LOG S: -4.43
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 4