3-(4-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propanamide

• ChemBase编号: 579669
• 分子式: C24H28FN5O2
• 平均质量: 437.5098232
• 单一同位素质量: 437.22270338
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CCN(CCC(=O)N)CC1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN1CCN(CC1)CCC(=O)N
• InChI: InChI=1S/C24H28FN5O2/c1-32-22-7-5-21(6-8-22)30-17-19(24(27-30)18-3-2-4-20(25)15-18)16-29-13-11-28(12-14-29)10-9-23(26)31/h2-8,15,17H,9-14,16H2,1H3,(H2,26,31)
• InChIKey: UPJFJIIPYIOXPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)propanamide
• IUPAC传统名: 3-(4-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)propanamide
• 别名: 3-(4-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)propanamide

理论计算性质

JChem

• Acid pKa: 16.49354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09117388
• LogD (pH = 7.4): 1.6630812
• Log P: 2.7737405
• 摩尔折射率: 123.0625 cm^3
• 极化性: 48.782795 Å^3
• 极化表面积: 76.62 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: 1
• Log P: 3.78
• LOG S: -2.06
• 极化表面积: 76.62 Å^2
• 可自由旋转的化学键: 7