[5-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-4-phenyl-4H-1,2,4-triazol-3-yl]methanol

• ChemBase编号: 824879
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(n(c(nn1)CO)c1ccccc1)CC1CCN(Cc2oc(cc2)C)CC1
• Canonical SMILES: OCc1nnc(n1c1ccccc1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-7-8-19(27-16)14-24-11-9-17(10-12-24)13-20-22-23-21(15-26)25(20)18-5-3-2-4-6-18/h2-8,17,26H,9-15H2,1H3
• InChIKey: MUAZZCPLXUNFDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.793942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0378909
• LogD (pH = 7.4): 0.70746833
• Log P: 1.8643484
• 摩尔折射率: 117.2608 cm^3
• 极化性: 40.82235 Å^3
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -2.59
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6