{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine

• ChemBase编号: 485484
• 分子式: C20H20FN5O
• 平均质量: 365.4041032
• 单一同位素质量: 365.16518851
• SMILES: c1(c(c2c(cc(cc2)OC)F)n[nH]c1)CN(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CN(Cc1cnc2n1cccc2)C
• InChI: InChI=1S/C20H20FN5O/c1-25(13-15-11-22-19-5-3-4-8-26(15)19)12-14-10-23-24-20(14)17-7-6-16(27-2)9-18(17)21/h3-11H,12-13H2,1-2H3,(H,23,24)
• InChIKey: XJXGFHMERXLXPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})methylamine
• 别名: 1-[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.208096
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25062543
• LogD (pH = 7.4): 2.069608
• Log P: 2.6677108
• 摩尔折射率: 104.1004 cm^3
• 极化性: 39.850407 Å^3
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -3.73
• 极化表面积: 58.45 Å^2
• 可自由旋转的化学键: 6