7-fluoro-2-methyl-4-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]quinoline

• ChemBase编号: 751874
• 分子式: C19H22FN5
• 平均质量: 339.4098832
• 单一同位素质量: 339.18592395
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1c1cc(C)nc2c1ccc(c2)F)C
• InChI: InChI=1S/C19H22FN5/c1-12-10-17(16-5-4-14(20)11-18(16)21-12)19-22-13(2)23-25(19)15-6-8-24(3)9-7-15/h4-5,10-11,15H,6-9H2,1-3H3
• InChIKey: ZNNGYCHLHOMQKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-methyl-4-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]quinoline
• IUPAC传统名: 7-fluoro-2-methyl-4-[5-methyl-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]quinoline
• 别名: 7-fluoro-2-methyl-4-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.46360525
• LogD (pH = 7.4): 1.217289
• Log P: 2.7725766
• 摩尔折射率: 118.0418 cm^3
• 极化性: 38.084618 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.16
• LOG S: -3.37
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2