3-fluoro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 544362
• 分子式: C17H21FN6O2
• 平均质量: 360.3860432
• 单一同位素质量: 360.17100216
• SMILES: c1(nc2n(c1F)ccc(c2)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: COCCCn1cnnc1C(NC(=O)c1nc2n(c1F)ccc(c2)C)C
• InChI: InChI=1S/C17H21FN6O2/c1-11-5-7-24-13(9-11)21-14(15(24)18)17(25)20-12(2)16-22-19-10-23(16)6-4-8-26-3/h5,7,9-10,12H,4,6,8H2,1-3H3,(H,20,25)
• InChIKey: MLINPYKCCZOSDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-{1-[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]ethyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-{1-[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]ethyl}-7-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.552811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.28855574
• LogD (pH = 7.4): 0.28871655
• Log P: 0.288746
• 摩尔折射率: 97.1617 cm^3
• 极化性: 34.859634 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: 0.63
• LOG S: -2.37
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7