2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide

• ChemBase编号: 546005
• 分子式: C25H30FN5O
• 平均质量: 435.5370032
• 单一同位素质量: 435.24343883
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCN(CC1)CC(=O)N(C)C)c1cccc(c1)C
• InChI: InChI=1S/C25H30FN5O/c1-19-6-4-9-23(14-19)31-17-21(25(27-31)20-7-5-8-22(26)15-20)16-29-10-12-30(13-11-29)18-24(32)28(2)3/h4-9,14-15,17H,10-13,16,18H2,1-3H3
• InChIKey: VDSPBOIQJQTZJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• IUPAC传统名: 2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)-N,N-dimethylacetamide
• 别名: 2-(4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.642137
• LogD (pH = 7.4): 3.2884748
• Log P: 3.6551726
• 摩尔折射率: 126.7345 cm^3
• 极化性: 49.88934 Å^3
• 极化表面积: 44.61 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: 4.69
• LOG S: -3.13
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6