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

• ChemBase编号: 680775
• 分子式: C24H27N5
• 平均质量: 385.50468
• 单一同位素质量: 385.22664589
• SMILES: n1(nc(c(c1)CN(CCn1cncc1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)c1cc(C)ccc1C)CCn1cncc1
• InChI: InChI=1S/C24H27N5/c1-19-9-10-20(2)23(15-19)29-17-22(24(26-29)21-7-5-4-6-8-21)16-27(3)13-14-28-12-11-25-18-28/h4-12,15,17-18H,13-14,16H2,1-3H3
• InChIKey: WBBGAVPWXHIICM-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-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[2-(imidazol-1-yl)ethyl]methylamine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8633881
• LogD (pH = 7.4): 3.7897875
• Log P: 4.9673066
• 摩尔折射率: 119.7495 cm^3
• 极化性: 47.2154 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 4.83
• LOG S: -5.21
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 7