5-[1-(3,5-dimethylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrazin-2-ol

• ChemBase编号: 787985
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(n(nc(n1)C1CCOCC1)c1cc(cc(c1)C)C)c1ncc(nc1)O
• Canonical SMILES: Cc1cc(C)cc(c1)n1nc(nc1c1cnc(cn1)O)C1CCOCC1
• InChI: InChI=1S/C19H21N5O2/c1-12-7-13(2)9-15(8-12)24-19(16-10-21-17(25)11-20-16)22-18(23-24)14-3-5-26-6-4-14/h7-11,14H,3-6H2,1-2H3,(H,21,25)
• InChIKey: OIFIXMIRESRSAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,5-dimethylphenyl)-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl]pyrazin-2-ol
• IUPAC传统名: 5-[2-(3,5-dimethylphenyl)-5-(oxan-4-yl)-1,2,4-triazol-3-yl]pyrazin-2-ol
• 别名: 5-[1-(3,5-dimethylphenyl)-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 10.757774
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4584415
• LogD (pH = 7.4): 3.4582586
• Log P: 3.458444
• 摩尔折射率: 109.7615 cm^3
• 极化性: 38.24048 Å^3
• 极化表面积: 85.95 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: 6
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.4
• 极化表面积: 85.95 Å^2
• 可自由旋转的化学键: 3