N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase编号: 864801
• 分子式: C13H18N6O
• 平均质量: 274.32162
• 单一同位素质量: 274.15420923
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C(Cn1ncnc1)C
• Canonical SMILES: O=C(C(Cn1cncn1)C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H18N6O/c1-10(7-18-9-14-8-16-18)13(20)17-12-6-15-11-4-2-3-5-19(11)12/h6,8-10H,2-5,7H2,1H3,(H,17,20)
• InChIKey: HYSVDADMIAGACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-methyl-3-(1,2,4-triazol-1-yl)propanamide
• 别名: 2-methyl-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-3-(1H-1,2,4-triazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.705069
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.2837185
• LogD (pH = 7.4): 0.36559635
• Log P: 0.39600387
• 摩尔折射率: 86.8131 cm^3
• 极化性: 27.755375 Å^3
• 极化表面积: 77.63 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: -0.15
• LOG S: -2.38
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 4