methyl({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)[(1-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 734034
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: c1(n2c(nc1C)cccc2)CN(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: CN(Cc1c(C)nc2n1cccc2)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H21N5/c1-16-19(24-11-7-6-10-20(24)22-16)15-23(2)13-17-12-21-25(14-17)18-8-4-3-5-9-18/h3-12,14H,13,15H2,1-2H3
• InChIKey: UCIISZONQZLAPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.57331556
• LogD (pH = 7.4): 2.2900033
• Log P: 2.5626092
• 摩尔折射率: 101.9224 cm^3
• 极化性: 38.80485 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: 3.34
• LOG S: -3.46
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 5