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

• ChemBase编号: 583348
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: n1(nnnc1C)c1cc(C(=O)Nc2n3c(nc2)CCCC3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N7O/c1-11-19-20-21-23(11)13-6-4-5-12(9-13)16(24)18-15-10-17-14-7-2-3-8-22(14)15/h4-6,9-10H,2-3,7-8H2,1H3,(H,18,24)
• InChIKey: XYMLSBKOFNHOPI-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}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-3-(5-methyl-1,2,3,4-tetrazol-1-yl)benzamide
• 别名: 3-(5-methyl-1H-tetrazol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.709166
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.54896796
• LogD (pH = 7.4): 1.1860708
• Log P: 1.2147532
• 摩尔折射率: 92.0089 cm^3
• 极化性: 33.34604 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: 0.99
• LOG S: -2.4
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 3