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

• ChemBase编号: 841884
• 分子式: C24H25F2N5O
• 平均质量: 437.4850064
• 单一同位素质量: 437.20271689
• SMILES: n1(c(c(cn1)C(NCc1cc(Cn2nccc2)c(cc1)OC)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C24H25F2N5O/c1-16(21-14-29-31(17(21)2)23-7-6-20(25)12-22(23)26)27-13-18-5-8-24(32-3)19(11-18)15-30-10-4-9-28-30/h4-12,14,16,27H,13,15H2,1-3H3
• InChIKey: LWCODILPGGAPMS-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-pyrazol-1-ylmethyl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4064722
• LogD (pH = 7.4): 3.0669885
• Log P: 4.2380886
• 摩尔折射率: 132.2608 cm^3
• 极化性: 45.80564 Å^3
• 极化表面积: 56.9 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: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.47
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7