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

• ChemBase编号: 474384
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H18N6O/c1-13-3-8-18-23-17(10-24(18)9-13)19(26)22-14(2)15-4-6-16(7-5-15)25-12-20-11-21-25/h3-12,14H,1-2H3,(H,22,26)
• InChIKey: QVAADQWHJRLTPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.785407
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2643373
• LogD (pH = 7.4): 2.2733681
• Log P: 2.2734845
• 摩尔折射率: 101.1479 cm^3
• 极化性: 37.355045 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: 2.41
• LOG S: -3.78
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4