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

• ChemBase编号: 619830
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(Cc1ncc(cc1)CC)C
• Canonical SMILES: CCc1ccc(nc1)CN(Cc1c[nH]nc1c1ccc(cc1F)OC)C
• InChI: InChI=1S/C20H23FN4O/c1-4-14-5-6-16(22-10-14)13-25(2)12-15-11-23-24-20(15)18-8-7-17(26-3)9-19(18)21/h5-11H,4,12-13H2,1-3H3,(H,23,24)
• InChIKey: JTZTYNOQFRPNSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.208094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0560286
• LogD (pH = 7.4): 3.5598285
• Log P: 3.7831955
• 摩尔折射率: 101.3076 cm^3
• 极化性: 39.603546 Å^3
• 极化表面积: 54.04 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: 3.43
• LOG S: -3.61
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5