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

• ChemBase编号: 854644
• 分子式: C24H21N5
• 平均质量: 379.45704
• 单一同位素质量: 379.1796957
• SMILES: n12c(ncc1CNCc1c(n[nH]c1)c1ccc(cc1)c1ccccc1)cccc2
• Canonical SMILES: c1ccc(cc1)c1ccc(cc1)c1n[nH]cc1CNCc1cnc2n1cccc2
• InChI: InChI=1S/C24H21N5/c1-2-6-18(7-3-1)19-9-11-20(12-10-19)24-21(15-27-28-24)14-25-16-22-17-26-23-8-4-5-13-29(22)23/h1-13,15,17,25H,14,16H2,(H,27,28)
• InChIKey: IFDCYYBAFBAPCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475566
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0673653
• LogD (pH = 7.4): 3.0044665
• Log P: 3.9468575
• 摩尔折射率: 117.2623 cm^3
• 极化性: 46.957016 Å^3
• 极化表面积: 58.01 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: 2
• Log P: 3.52
• LOG S: -5.06
• 极化表面积: 58.01 Å^2
• 可自由旋转的化学键: 6