1-{[2-(5-methylfuran-2-yl)phenyl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 614871
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(oc(cc1)C)c1c(CN2CCN(CCn3ncnc3)CC2)cccc1
• Canonical SMILES: Cc1ccc(o1)c1ccccc1CN1CCN(CC1)CCn1cncn1
• InChI: InChI=1S/C20H25N5O/c1-17-6-7-20(26-17)19-5-3-2-4-18(19)14-24-10-8-23(9-11-24)12-13-25-16-21-15-22-25/h2-7,15-16H,8-14H2,1H3
• InChIKey: VDIVHKZABSDADV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40595198
• LogD (pH = 7.4): 1.3687394
• Log P: 2.2118568
• 摩尔折射率: 115.4941 cm^3
• 极化性: 40.57589 Å^3
• 极化表面积: 50.33 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: 0
• Log P: 1.68
• LOG S: -2.19
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 6