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

• ChemBase编号: 321323
• 分子式: C14H16N6O
• 平均质量: 284.31644
• 单一同位素质量: 284.13855916
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCn1nnc(c1)C
• Canonical SMILES: Cc1nnn(c1)CCNC(=O)c1nc2n(c1)cc(cc2)C
• InChI: InChI=1S/C14H16N6O/c1-10-3-4-13-16-12(9-19(13)7-10)14(21)15-5-6-20-8-11(2)17-18-20/h3-4,7-9H,5-6H2,1-2H3,(H,15,21)
• InChIKey: MCOGCIFTPZRLSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.15

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.655078
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7041328
• LogD (pH = 7.4): 0.7130971
• Log P: 0.7132127
• 摩尔折射率: 90.5216 cm^3
• 极化性: 28.898647 Å^3
• 极化表面积: 77.11 Å^2