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

• ChemBase编号: 758960
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(c2nc[nH]n2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cn1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H16N6O/c23-16(20-14-9-17-13-3-1-2-8-22(13)14)12-6-4-11(5-7-12)15-18-10-19-21-15/h4-7,9-10H,1-3,8H2,(H,20,23)(H,18,19,21)
• InChIKey: YVUIKPJPWHAIAK-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}-4-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(1H-1,2,4-triazol-3-yl)benzamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4-(1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.399892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1881447
• LogD (pH = 7.4): 1.8531864
• Log P: 1.8867172
• 摩尔折射率: 98.9059 cm^3
• 极化性: 32.43897 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.93
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 3