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

• ChemBase编号: 381272
• 分子式: C19H17F4N3
• 平均质量: 363.3519928
• 单一同位素质量: 363.13586044
• SMILES: n1(c(c(cn1)C(NCc1c(c(F)ccc1)F)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1cccc(c1F)F)C
• InChI: InChI=1S/C19H17F4N3/c1-11(24-9-13-4-3-5-16(21)19(13)23)15-10-25-26(12(15)2)18-7-6-14(20)8-17(18)22/h3-8,10-11,24H,9H2,1-2H3
• InChIKey: GLNQIDDIOQIPIN-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}[(2,3-difluorophenyl)methyl]amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(2,3-difluorophenyl)methyl]amine
• 别名: (2,3-difluorobenzyl){1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3070786
• LogD (pH = 7.4): 4.010229
• Log P: 4.5288305
• 摩尔折射率: 92.7144 cm^3
• 极化性: 34.532665 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.02
• LOG S: -6.55
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5