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

• ChemBase编号: 638062
• 分子式: C22H21F2N5
• 平均质量: 393.4324464
• 单一同位素质量: 393.17650214
• SMILES: n1(c(c(cn1)C(NCc1cc(n2nccc2)ccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H21F2N5/c1-15(25-13-17-5-3-6-19(11-17)28-10-4-9-26-28)20-14-27-29(16(20)2)22-8-7-18(23)12-21(22)24/h3-12,14-15,25H,13H2,1-2H3
• InChIKey: LXGMDSHPJFAIOK-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}({[3-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[3-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[3-(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): 1.3795078
• LogD (pH = 7.4): 2.9572396
• Log P: 4.329245
• 摩尔折射率: 110.6433 cm^3
• 极化性: 42.186897 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: 3.86
• LOG S: -6.44
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6