N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 389371
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nc2n(c1)cccc2C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1cn2c(n1)c(C)ccc2)C
• InChI: InChI=1S/C17H22N6O2/c1-12-6-4-7-22-10-14(20-15(12)22)17(24)19-13(2)16-21-18-11-23(16)8-5-9-25-3/h4,6-7,10-11,13H,5,8-9H2,1-3H3,(H,19,24)
• InChIKey: CEDLSCIOJNOHRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-8-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.573319
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24903266
• LogD (pH = 7.4): 0.257175
• Log P: 0.25727993
• 摩尔折射率: 96.9908 cm^3
• 极化性: 35.120663 Å^3
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.34
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7