N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 623476
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(Cc1n(cnn1)CCOC)C
• Canonical SMILES: COCCn1cnnc1CN(C(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C16H20N6O2/c1-12-4-5-14-18-13(9-22(14)8-12)16(23)20(2)10-15-19-17-11-21(15)6-7-24-3/h4-5,8-9,11H,6-7,10H2,1-3H3
• InChIKey: UCJBMRFMDJHQQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]methyl}-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]methyl}-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.15678264
• LogD (pH = 7.4): -0.14788269
• Log P: -0.14776799
• 摩尔折射率: 92.5282 cm^3
• 极化性: 33.28658 Å^3
• 极化表面积: 77.55 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: 5
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.7
• 极化表面积: 77.55 Å^2
• 可自由旋转的化学键: 6