5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-ethyl-3-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 557060
• 分子式: C19H19ClN6
• 平均质量: 366.84736
• 单一同位素质量: 366.13597232
• SMILES: c1(c2nc(nn2CC)CCc2ccccc2)c(c2n(n1)cc(cn2)C)Cl
• Canonical SMILES: CCn1nc(nc1c1nn2c(c1Cl)ncc(c2)C)CCc1ccccc1
• InChI: InChI=1S/C19H19ClN6/c1-3-25-19(17-16(20)18-21-11-13(2)12-26(18)24-17)22-15(23-25)10-9-14-7-5-4-6-8-14/h4-8,11-12H,3,9-10H2,1-2H3
• InChIKey: KAFJWKLNGRFNJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-ethyl-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl}-1-ethyl-3-(2-phenylethyl)-1,2,4-triazole
• 别名: 3-chloro-2-[1-ethyl-3-(2-phenylethyl)-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): 5.0352817
• LogD (pH = 7.4): 5.0352845
• Log P: 5.0352845
• 摩尔折射率: 135.1226 cm^3
• 极化性: 39.017395 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.38
• 极化表面积: 60.9 Å^2
• 可自由旋转的化学键: 5