2-[3-(5-methylfuran-2-yl)-5-[4-(piperidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 639266
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(nn(c1c1ccc(CN2CCCCC2)cc1)CCO)c1oc(cc1)C
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)CN1CCCCC1)c1ccc(o1)C
• InChI: InChI=1S/C21H26N4O2/c1-16-5-10-19(27-16)20-22-21(25(23-20)13-14-26)18-8-6-17(7-9-18)15-24-11-3-2-4-12-24/h5-10,26H,2-4,11-15H2,1H3
• InChIKey: SURMVTFGFJJPJD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.382408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09692622
• LogD (pH = 7.4): 1.4015421
• Log P: 3.3273082
• 摩尔折射率: 139.1658 cm^3
• 极化性: 41.51103 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: 3.18
• LOG S: -3.58
• 极化表面积: 67.32 Å^2
• 可自由旋转的化学键: 6