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

• ChemBase编号: 595383
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC(c1ccccc1)CCn1cncn1
• InChI: InChI=1S/C20H20N6O/c1-15-7-8-19-23-18(12-25(19)11-15)20(27)24-17(16-5-3-2-4-6-16)9-10-26-14-21-13-22-26/h2-8,11-14,17H,9-10H2,1H3,(H,24,27)
• InChIKey: AMGPXSJNKISSHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.745755
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1111052
• LogD (pH = 7.4): 2.1202805
• Log P: 2.1203988
• 摩尔折射率: 115.8954 cm^3
• 极化性: 38.528393 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 6