N-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 351873
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCn1nc(nc1C)C
• Canonical SMILES: Cc1nc(n(n1)CCNC(=O)c1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C15H18N6O/c1-10-4-5-14-18-13(9-20(14)8-10)15(22)16-6-7-21-12(3)17-11(2)19-21/h4-5,8-9H,6-7H2,1-3H3,(H,16,22)
• InChIKey: DWCCPROLWGDNBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.655075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0462682
• LogD (pH = 7.4): 1.0562271
• Log P: 1.0563555
• 摩尔折射率: 95.8123 cm^3
• 极化性: 30.647335 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.89
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4