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

• ChemBase编号: 496079
• 分子式: C23H23F2N5
• 平均质量: 407.4590264
• 单一同位素质量: 407.1921522
• SMILES: n1(c(c(cn1)C(NCc1c(cc(n2nccc2)cc1)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(cc1C)n1cccn1)C
• InChI: InChI=1S/C23H23F2N5/c1-15-11-20(29-10-4-9-27-29)7-5-18(15)13-26-16(2)21-14-28-30(17(21)3)23-8-6-19(24)12-22(23)25/h4-12,14,16,26H,13H2,1-3H3
• InChIKey: ZIEVHZGETWEXBQ-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}({[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[2-methyl-4-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9127609
• LogD (pH = 7.4): 3.5080202
• Log P: 4.842666
• 摩尔折射率: 115.6845 cm^3
• 极化性: 43.95055 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.3
• LOG S: -6.75
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6