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

• ChemBase编号: 396866
• 分子式: C18H18F2N4O
• 平均质量: 344.3585264
• 单一同位素质量: 344.14486766
• SMILES: c1(c2c(cc(cc2)F)F)c(c[nH]n1)CNCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNCc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C18H18F2N4O/c1-12(25-15-3-2-6-21-11-15)8-22-9-13-10-23-24-18(13)16-5-4-14(19)7-17(16)20/h2-7,10-12,22H,8-9H2,1H3,(H,23,24)
• InChIKey: SJNAJVAWCVJASC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(pyridin-3-yloxy)propyl]amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(pyridin-3-yloxy)propyl]amine
• 别名: N-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridinyloxy)-1-propanamine

理论计算性质

JChem

• Acid pKa: 14.182602
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.17972724
• LogD (pH = 7.4): 1.1844355
• Log P: 2.9972105
• 摩尔折射率: 91.0045 cm^3
• 极化性: 35.66545 Å^3
• 极化表面积: 62.83 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: 2
• Log P: 3.03
• LOG S: -3.47
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7