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

• ChemBase编号: 414329
• 分子式: C26H24FN5O
• 平均质量: 441.5000632
• 单一同位素质量: 441.19648863
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1n2c(nc1)cccc2)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(Cc1cnc2n1cccc2)C)c1ccccc1
• InChI: InChI=1S/C26H24FN5O/c1-30(18-21-15-28-25-10-6-7-13-31(21)25)16-19-17-32(20-8-4-3-5-9-20)29-26(19)23-12-11-22(33-2)14-24(23)27/h3-15,17H,16,18H2,1-2H3
• InChIKey: GTQBASLRTDZFSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0851846
• LogD (pH = 7.4): 3.8926492
• Log P: 4.449345
• 摩尔折射率: 128.7747 cm^3
• 极化性: 50.144207 Å^3
• 极化表面积: 47.59 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: 0
• Log P: 4.89
• LOG S: -5.21
• 极化表面积: 47.59 Å^2
• 可自由旋转的化学键: 6