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

• ChemBase编号: 531124
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1c(nn(c1c1ccc(N2CCN(CC2)C)cc1)CCO)c1oc(cc1)C
• Canonical SMILES: OCCn1nc(nc1c1ccc(cc1)N1CCN(CC1)C)c1ccc(o1)C
• InChI: InChI=1S/C20H25N5O2/c1-15-3-8-18(27-15)19-21-20(25(22-19)13-14-26)16-4-6-17(7-5-16)24-11-9-23(2)10-12-24/h3-8,26H,9-14H2,1-2H3
• InChIKey: RRMNMCYFYMRDAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.54
• LOG S: -3.04
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 138.9598 cm^3
• 极化性: 40.802406 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.382557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34544507
• LogD (pH = 7.4): 2.0833504
• Log P: 2.6297605