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

• ChemBase编号: 358506
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n1n(cc(n1)CN(Cc1n2c(nc1)cccc2)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc2n1cccc2)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C18H18N6/c1-22(14-17-11-19-18-9-5-6-10-23(17)18)12-15-13-24(21-20-15)16-7-3-2-4-8-16/h2-11,13H,12,14H2,1H3
• InChIKey: HSUUZRCIRNGVEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2144
• LogD (pH = 7.4): 2.0897365
• Log P: 2.131835
• 摩尔折射率: 95.1657 cm^3
• 极化性: 36.13624 Å^3
• 极化表面积: 51.25 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -2.7
• 极化表面积: 51.25 Å^2
• 可自由旋转的化学键: 5