{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine

• ChemBase编号: 627702
• 分子式: C20H18FN5
• 平均质量: 347.3888232
• 单一同位素质量: 347.15462382
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(Cc1nc2c(nc1)cccc2)C
• Canonical SMILES: CN(Cc1cc(F)ccc1n1cccn1)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H18FN5/c1-25(14-17-12-22-18-5-2-3-6-19(18)24-17)13-15-11-16(21)7-8-20(15)26-10-4-9-23-26/h2-12H,13-14H2,1H3
• InChIKey: DVTYPBYAAPGGTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}(methyl)(quinoxalin-2-ylmethyl)amine
• 别名: 1-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-N-methyl-N-(quinoxalin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8808403
• LogD (pH = 7.4): 3.160472
• Log P: 3.2749405
• 摩尔折射率: 98.6616 cm^3
• 极化性: 39.43978 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.19
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5