1-(3-chlorophenyl)-3-(oxan-4-yl)-5-{pyrazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazole

• ChemBase编号: 829478
• 分子式: C19H17ClN6O
• 平均质量: 380.83088
• 单一同位素质量: 380.11523687
• SMILES: c1(c2nn3c(c2)nccc3)nc(nn1c1cc(Cl)ccc1)C1CCOCC1
• Canonical SMILES: Clc1cccc(c1)n1nc(nc1c1nn2c(c1)nccc2)C1CCOCC1
• InChI: InChI=1S/C19H17ClN6O/c20-14-3-1-4-15(11-14)26-19(16-12-17-21-7-2-8-25(17)23-16)22-18(24-26)13-5-9-27-10-6-13/h1-4,7-8,11-13H,5-6,9-10H2
• InChIKey: BLFXEXDPXMPMLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorophenyl)-3-(oxan-4-yl)-5-{pyrazolo[1,5-a]pyrimidin-2-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chlorophenyl)-3-(oxan-4-yl)-5-{pyrazolo[1,5-a]pyrimidin-2-yl}-1,2,4-triazole
• 别名: 2-[1-(3-chlorophenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.915162
• LogD (pH = 7.4): 3.915165
• Log P: 3.915165
• 摩尔折射率: 124.2189 cm^3
• 极化性: 39.827393 Å^3
• 极化表面积: 70.13 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: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.43
• 极化表面积: 70.13 Å^2
• 可自由旋转的化学键: 3