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

• ChemBase编号: 835900
• 分子式: C17H21ClN6O2
• 平均质量: 376.84064
• 单一同位素质量: 376.14145162
• SMILES: n12c(c(nc1ccc(c2)Cl)C)C(=O)NC(c1n(cnn1)CCCOC)C
• Canonical SMILES: CC(c1nncn1CCCOC)NC(=O)c1c(C)nc2n1cc(Cl)cc2
• InChI: InChI=1S/C17H21ClN6O2/c1-11-15(24-9-13(18)5-6-14(24)20-11)17(25)21-12(2)16-22-19-10-23(16)7-4-8-26-3/h5-6,9-10,12H,4,7-8H2,1-3H3,(H,21,25)
• InChIKey: HCXURVGMSVVNRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.840874
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.04992271
• LogD (pH = 7.4): 0.012562706
• Log P: 0.013424178
• 摩尔折射率: 101.5954 cm^3
• 极化性: 37.04686 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: 1.4
• LOG S: -3.14
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 7