1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine

• ChemBase编号: 392770
• 分子式: C22H27FN4O2
• 平均质量: 398.4737832
• 单一同位素质量: 398.21180434
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C22H27FN4O2/c1-17-6-7-21(29-17)22-18(15-26-10-8-25(9-11-26)12-13-28-2)16-27(24-22)20-5-3-4-19(23)14-20/h3-7,14,16H,8-13,15H2,1-2H3
• InChIKey: JGKLQAQAGZUTSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
• 别名: 1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.67950827
• LogD (pH = 7.4): 2.4516172
• Log P: 3.2361908
• 摩尔折射率: 112.5772 cm^3
• 极化性: 44.393604 Å^3
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.57
• LOG S: -3.03
• 极化表面积: 46.67 Å^2
• 可自由旋转的化学键: 6