[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)amine

• ChemBase编号: 493587
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(n2c(nc1c1ccccc1)cccc2)CN(Cc1c(n(nc1)C)C)C
• Canonical SMILES: CN(Cc1c(nc2n1cccc2)c1ccccc1)Cc1cnn(c1C)C
• InChI: InChI=1S/C21H23N5/c1-16-18(13-22-25(16)3)14-24(2)15-19-21(17-9-5-4-6-10-17)23-20-11-7-8-12-26(19)20/h4-13H,14-15H2,1-3H3
• InChIKey: MLOWAIXFPWTXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl)({2-phenylimidazo[1,2-a]pyridin-3-yl}methyl)amine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(2-phenylimidazo[1,2-a]pyridin-3-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.45834517
• LogD (pH = 7.4): 2.2980566
• Log P: 3.0059175
• 摩尔折射率: 117.7865 cm^3
• 极化性: 41.2699 Å^3
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.2
• LOG S: -3.44
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5