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

• ChemBase编号: 848826
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: n1(nc(c(c1)CN1CCN(CC1)CCOC)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COCCN1CCN(CC1)Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C25H31FN4O2/c1-19-6-4-5-7-23(19)30-18-21(17-29-12-10-28(11-13-29)14-15-31-2)25(27-30)20-8-9-24(32-3)22(26)16-20/h4-9,16,18H,10-15,17H2,1-3H3
• InChIKey: KUGQDJREVLTKSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
• IUPAC传统名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-4-(2-methoxyethyl)piperazine
• 别名: 1-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-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): 1.714765
• LogD (pH = 7.4): 3.4893622
• Log P: 4.332133
• 摩尔折射率: 126.541 cm^3
• 极化性: 50.041557 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: 4.88
• LOG S: -2.73
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6