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

• ChemBase编号: 387590
• 分子式: C23H26N6
• 平均质量: 386.49274
• 单一同位素质量: 386.22189486
• SMILES: n1(nc(c(c1)CNC(Cn1ncnc1)C)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: CC(Cn1cncn1)NCc1cn(nc1c1ccccc1)c1cc(C)ccc1C
• InChI: InChI=1S/C23H26N6/c1-17-9-10-18(2)22(11-17)29-14-21(23(27-29)20-7-5-4-6-8-20)12-25-19(3)13-28-16-24-15-26-28/h4-11,14-16,19,25H,12-13H2,1-3H3
• InChIKey: MEMKNMSANHWTDT-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}[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]amine
• IUPAC传统名: {[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}[1-(1,2,4-triazol-1-yl)propan-2-yl]amine
• 别名: N-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-1-(1H-1,2,4-triazol-1-yl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6301047
• LogD (pH = 7.4): 3.1457345
• Log P: 4.636968
• 摩尔折射率: 129.0996 cm^3
• 极化性: 46.28477 Å^3
• 极化表面积: 60.56 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: 6
• 质子供体: 1
• Log P: 4.5
• LOG S: -4.55
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 7