5-[1-(3-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]pyrazin-2-ol

• ChemBase编号: 476158
• 分子式: C19H21FN6O
• 平均质量: 368.4080432
• 单一同位素质量: 368.17608754
• SMILES: c1(n(nc(n1)CC1CCN(CC1)C)c1cc(F)ccc1)c1ncc(nc1)O
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)c1cnc(cn1)O)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN6O/c1-25-7-5-13(6-8-25)9-17-23-19(16-11-22-18(27)12-21-16)26(24-17)15-4-2-3-14(20)10-15/h2-4,10-13H,5-9H2,1H3,(H,22,27)
• InChIKey: SMPHVPJNHPYHFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]pyrazin-2-ol
• IUPAC传统名: 5-[2-(3-fluorophenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]pyrazin-2-ol
• 别名: 5-{1-(3-fluorophenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 10.802884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.288427
• LogD (pH = 7.4): 1.4020565
• Log P: 2.7904034
• 摩尔折射率: 111.4462 cm^3
• 极化性: 38.890816 Å^3
• 极化表面积: 79.96 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: 6
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.38
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4