{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[2-(4-methylpiperazin-1-yl)ethyl]amine

• ChemBase编号: 676410
• 分子式: C25H33N5
• 平均质量: 403.56302
• 单一同位素质量: 403.27359608
• SMILES: n1(nc(c(c1)CNCCN1CCN(CC1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN1CCN(CC1)CCNCc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C25H33N5/c1-20-9-10-21(2)24(17-20)30-19-23(25(27-30)22-7-5-4-6-8-22)18-26-11-12-29-15-13-28(3)14-16-29/h4-10,17,19,26H,11-16,18H2,1-3H3
• InChIKey: YTLDGJZMLXPKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}[2-(4-methylpiperazin-1-yl)ethyl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[2-(4-methylpiperazin-1-yl)ethyl]amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-(4-methyl-1-piperazinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1780198
• LogD (pH = 7.4): 1.9145609
• Log P: 4.5430956
• 摩尔折射率: 126.5835 cm^3
• 极化性: 50.620655 Å^3
• 极化表面积: 36.33 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: 3.84
• LOG S: -3.43
• 极化表面积: 36.33 Å^2
• 可自由旋转的化学键: 7