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

• ChemBase编号: 727191
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCN(CC1)Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C24H28FN5O/c1-18-4-2-7-22(14-18)30-17-20(24(27-30)19-5-3-6-21(25)15-19)16-29-12-10-28(11-13-29)9-8-23(26)31/h2-7,14-15,17H,8-13,16H2,1H3,(H2,26,31)
• InChIKey: SLHCABCQUWZLRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.493536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.57331485
• LogD (pH = 7.4): 2.3263068
• Log P: 3.444833
• 摩尔折射率: 121.6405 cm^3
• 极化性: 48.04463 Å^3
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.06
• LOG S: -2.71
• 极化表面积: 67.39 Å^2
• 可自由旋转的化学键: 7