{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})amine

• ChemBase编号: 623071
• 分子式: C23H24F2N6O
• 平均质量: 438.4730664
• 单一同位素质量: 438.19796586
• SMILES: n1(c(c(cn1)C(NCc1cc(Cn2ncnc2)c(cc1)OC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc(cc1Cn1cncn1)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C23H24F2N6O/c1-15(20-11-28-31(16(20)2)22-6-5-19(24)9-21(22)25)27-10-17-4-7-23(32-3)18(8-17)12-30-14-26-13-29-30/h4-9,11,13-15,27H,10,12H2,1-3H3
• InChIKey: NZUDVECNDXWOPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[4-methoxy-3-(1,2,4-triazol-1-ylmethyl)phenyl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[4-methoxy-3-(1H-1,2,4-triazol-1-ylmethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7213059
• LogD (pH = 7.4): 2.3826675
• Log P: 3.5515687
• 摩尔折射率: 131.4349 cm^3
• 极化性: 44.943455 Å^3
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.09
• LOG S: -5.76
• 极化表面积: 69.79 Å^2
• 可自由旋转的化学键: 7