{5-[1-(2-methylphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]furan-2-yl}methanol

• ChemBase编号: 366479
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(c(nc(n1)CC1CCN(CC1)C)c1oc(cc1)CO)c1c(C)cccc1
• Canonical SMILES: OCc1ccc(o1)c1nc(nn1c1ccccc1C)CC1CCN(CC1)C
• InChI: InChI=1S/C21H26N4O2/c1-15-5-3-4-6-18(15)25-21(19-8-7-17(14-26)27-19)22-20(23-25)13-16-9-11-24(2)12-10-16/h3-8,16,26H,9-14H2,1-2H3
• InChIKey: SZYUAURWUCPECE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {5-[1-(2-methylphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl]furan-2-yl}methanol
• IUPAC传统名: {5-[2-(2-methylphenyl)-5-[(1-methylpiperidin-4-yl)methyl]-1,2,4-triazol-3-yl]furan-2-yl}methanol
• 别名: (5-{1-(2-methylphenyl)-3-[(1-methylpiperidin-4-yl)methyl]-1H-1,2,4-triazol-5-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.682065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.034820423
• LogD (pH = 7.4): 1.6552365
• Log P: 3.1739676
• 摩尔折射率: 117.7467 cm^3
• 极化性: 41.505764 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.39
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 5