N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 612257
• 分子式: C16H20N6O
• 平均质量: 312.3696
• 单一同位素质量: 312.16985929
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nc(n(n1)CCCNC(=O)c1nc2n(c1)cc(cc2)C)C
• InChI: InChI=1S/C16H20N6O/c1-11-5-6-15-19-14(10-21(15)9-11)16(23)17-7-4-8-22-13(3)18-12(2)20-22/h5-6,9-10H,4,7-8H2,1-3H3,(H,17,23)
• InChIKey: PDXDIEHASKRVCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 32.4822 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
• Acid pKa: 14.676989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1192986
• LogD (pH = 7.4): 1.1292822
• Log P: 1.1294109
• 摩尔折射率: 100.6777 cm^3

Provided by Chembridge

• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.18