[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 331219
• 分子式: C19H24FN5O
• 平均质量: 357.4251632
• 单一同位素质量: 357.19648863
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C19H24FN5O/c1-12-16(13(2)23-22-12)7-8-25(3)11-14-10-21-24-19(14)17-6-5-15(26-4)9-18(17)20/h5-6,9-10H,7-8,11H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: JWKMTGJTAIJODT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 14.204546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36930946
• LogD (pH = 7.4): 1.1692052
• Log P: 2.8851829
• 摩尔折射率: 102.5281 cm^3
• 极化性: 38.991547 Å^3
• 极化表面积: 69.83 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: 2.53
• LOG S: -3.3
• 极化表面积: 69.83 Å^2
• 可自由旋转的化学键: 6