1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-4-phenylpiperazine

• ChemBase编号: 570417
• 分子式: C23H28N4
• 平均质量: 360.49522
• 单一同位素质量: 360.23139692
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1C(CN(CC1)c1ccccc1)C
• Canonical SMILES: CC1CN(CCN1Cc1c[nH]nc1c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C23H28N4/c1-17-9-10-20(13-18(17)2)23-21(14-24-25-23)16-26-11-12-27(15-19(26)3)22-7-5-4-6-8-22/h4-10,13-14,19H,11-12,15-16H2,1-3H3,(H,24,25)
• InChIKey: APINLRPTQLXRGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-4-phenylpiperazine
• IUPAC传统名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-4-phenylpiperazine
• 别名: 1-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-methyl-4-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 14.508131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7184544
• LogD (pH = 7.4): 4.490408
• Log P: 5.43356
• 摩尔折射率: 114.1021 cm^3
• 极化性: 44.291435 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.68
• LOG S: -4.83
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 4