1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine

• ChemBase编号: 699767
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C24H29FN4O2/c1-30-15-14-27-10-12-28(13-11-27)17-19-18-29(20-6-4-3-5-7-20)26-24(19)22-9-8-21(31-2)16-23(22)25/h3-9,16,18H,10-15,17H2,1-2H3
• InChIKey: ARABKLKCTWKKPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2711775
• LogD (pH = 7.4): 3.042707
• Log P: 3.8187115
• 摩尔折射率: 121.4998 cm^3
• 极化性: 48.28192 Å^3
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.58
• LOG S: -2.89
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6