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

• ChemBase编号: 620638
• 分子式: C24H24FN5O
• 平均质量: 417.4786632
• 单一同位素质量: 417.19648863
• SMILES: c1(c(nn(c1)c1cc(F)ccc1)c1oc(cc1)C)CN1CCN(c2ncccc2)CC1
• Canonical SMILES: Cc1ccc(o1)c1nn(cc1CN1CCN(CC1)c1ccccn1)c1cccc(c1)F
• InChI: InChI=1S/C24H24FN5O/c1-18-8-9-22(31-18)24-19(17-30(27-24)21-6-4-5-20(25)15-21)16-28-11-13-29(14-12-28)23-7-2-3-10-26-23/h2-10,15,17H,11-14,16H2,1H3
• InChIKey: RSDFQPCWQVIUES-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-(pyridin-2-yl)piperazine
• IUPAC传统名: 1-{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}-4-(pyridin-2-yl)piperazine
• 别名: 1-{[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]methyl}-4-(2-pyridinyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5207705
• LogD (pH = 7.4): 4.268356
• Log P: 4.5510716
• 摩尔折射率: 120.1888 cm^3
• 极化性: 46.48962 Å^3
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.45
• LOG S: -6.36
• 极化表面积: 50.33 Å^2
• 可自由旋转的化学键: 5