N,N-dimethyl-2-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)acetamide

• ChemBase编号: 738457
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCN(CC(=O)N(C)C)CC1
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCN(CC1)CC(=O)N(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C26H33N5O/c1-20-8-10-24(11-9-20)31-18-23(26(27-31)22-7-5-6-21(2)16-22)17-29-12-14-30(15-13-29)19-25(32)28(3)4/h5-11,16,18H,12-15,17,19H2,1-4H3
• InChIKey: QFPJZBGJBGBLRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)acetamide
• IUPAC传统名: N,N-dimethyl-2-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)acetamide
• 别名: N,N-dimethyl-2-(4-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-1-piperazinyl)acetamide

理论计算性质

JChem

• 极化性: 52.065895 Å^3
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8973755
• LogD (pH = 7.4): 3.586222
• Log P: 4.025892
• 摩尔折射率: 131.5593 cm^3

Provided by Chembridge

• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -3.3