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

• ChemBase编号: 583875
• 分子式: C25H23N5O
• 平均质量: 409.48302
• 单一同位素质量: 409.19026038
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CNCc1n2c(nc1)cccc2
• Canonical SMILES: Cn1nc(c(c1)CNCc1cnc2n1cccc2)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H23N5O/c1-29-18-20(15-26-16-21-17-27-24-9-5-6-14-30(21)24)25(28-29)19-10-12-23(13-11-19)31-22-7-3-2-4-8-22/h2-14,17-18,26H,15-16H2,1H3
• InChIKey: DPHOJHQHHHIQCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0515429
• LogD (pH = 7.4): 2.989732
• Log P: 3.9235954
• 摩尔折射率: 133.5829 cm^3
• 极化性: 47.982975 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: 3.74
• LOG S: -5.38
• 极化表面积: 56.38 Å^2
• 可自由旋转的化学键: 7