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

• ChemBase编号: 847491
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1ccc(c2nn(nn2)C)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N7O/c1-22-20-15(19-21-22)11-5-7-12(8-6-11)16(24)18-14-10-17-13-4-2-3-9-23(13)14/h5-8,10H,2-4,9H2,1H3,(H,18,24)
• InChIKey: WMVJCJAJWFIHLT-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-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: 4-(2-methyl-2H-tetrazol-5-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.031739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4134042
• LogD (pH = 7.4): 2.0825856
• Log P: 2.1118746
• 摩尔折射率: 113.2115 cm^3
• 极化性: 33.34723 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.77
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 3