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

• ChemBase编号: 601811
• 分子式: C26H24FN5O
• 平均质量: 441.5000632
• 单一同位素质量: 441.19648863
• SMILES: n1(nc(c(c1)CNCc1nc2n(c1)cccc2)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCc1nc2n(c1)cccc2)c1ccccc1C
• InChI: InChI=1S/C26H24FN5O/c1-18-7-3-4-8-23(18)32-16-20(26(30-32)19-10-11-24(33-2)22(27)13-19)14-28-15-21-17-31-12-6-5-9-25(31)29-21/h3-13,16-17,28H,14-15H2,1-2H3
• InChIKey: XQBGARLYXJFGLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4145358
• LogD (pH = 7.4): 4.12946
• Log P: 4.7411895
• 摩尔折射率: 128.1215 cm^3
• 极化性: 50.059345 Å^3
• 极化表面积: 56.38 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: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.32
• 极化表面积: 56.38 Å^2
• 可自由旋转的化学键: 6