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

• ChemBase编号: 410698
• 分子式: C22H25FN4O
• 平均质量: 380.4585032
• 单一同位素质量: 380.20123966
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCN(CC1)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCN(CC1)C)c1ccccc1
• InChI: InChI=1S/C22H25FN4O/c1-25-10-12-26(13-11-25)15-17-16-27(18-6-4-3-5-7-18)24-22(17)20-9-8-19(28-2)14-21(20)23/h3-9,14,16H,10-13,15H2,1-2H3
• InChIKey: VSYQGUIEIBOASW-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-methylpiperazine
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-4-methylpiperazine
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2147505
• LogD (pH = 7.4): 2.9891024
• Log P: 3.8656871
• 摩尔折射率: 110.4563 cm^3
• 极化性: 43.92066 Å^3
• 极化表面积: 33.53 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: 4
• 质子供体: 0
• Log P: 3.1
• LOG S: -3.61
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5