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

• ChemBase编号: 545824
• 分子式: C16H15F2N5
• 平均质量: 315.3206064
• 单一同位素质量: 315.12955195
• SMILES: c1(c2c(cc(cc2)F)F)c(c[nH]n1)CNCc1ncc(nc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]cc1CNCc1cnc(cn1)C
• InChI: InChI=1S/C16H15F2N5/c1-10-5-21-13(9-20-10)8-19-6-11-7-22-23-16(11)14-3-2-12(17)4-15(14)18/h2-5,7,9,19H,6,8H2,1H3,(H,22,23)
• InChIKey: ZEFWHAJFIZTUDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• IUPAC传统名: {[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}[(5-methylpyrazin-2-yl)methyl]amine
• 别名: 1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methyl-2-pyrazinyl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 14.182501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.32063407
• LogD (pH = 7.4): 1.3045912
• Log P: 1.6562285
• 摩尔折射率: 82.5585 cm^3
• 极化性: 32.178654 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 0.96
• LOG S: -3.38
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5