N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 543311
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(ncnn1C)C(NC(=O)c1cn2c(ncc2)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1ccc2n(c1)ccn2)C
• InChI: InChI=1S/C16H20N6O/c1-11(2)8-13(15-18-10-19-21(15)3)20-16(23)12-4-5-14-17-6-7-22(14)9-12/h4-7,9-11,13H,8H2,1-3H3,(H,20,23)
• InChIKey: MWAHMUPICIWVNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[3-methyl-1-(2-methyl-1,2,4-triazol-3-yl)butyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[3-methyl-1-(1-methyl-1H-1,2,4-triazol-5-yl)butyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.205627
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56524056
• LogD (pH = 7.4): 1.1709949
• Log P: 1.1957202
• 摩尔折射率: 100.0961 cm^3
• 极化性: 32.627003 Å^3
• 极化表面积: 77.11 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: 1
• Log P: 1.11
• LOG S: -2.43
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5