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

• ChemBase编号: 374893
• 分子式: C17H19F2N5
• 平均质量: 331.3630664
• 单一同位素质量: 331.16085207
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(cc1F)F)CCn1cccn1
• InChI: InChI=1S/C17H19F2N5/c1-2-23(8-9-24-7-3-6-21-24)12-13-11-20-22-17(13)15-5-4-14(18)10-16(15)19/h3-7,10-11H,2,8-9,12H2,1H3,(H,20,22)
• InChIKey: PEOKDQOEBSPPNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.12228477
• LogD (pH = 7.4): 1.8373394
• Log P: 3.1236951
• 摩尔折射率: 101.2261 cm^3
• 极化性: 34.455532 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.16
• LOG S: -3.23
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6