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

• ChemBase编号: 590381
• 分子式: C17H19N7O
• 平均质量: 337.37906
• 单一同位素质量: 337.16510826
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)Cc1ccc(n2nnnc2C)cc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)Cc1ccc(cc1)n1nnnc1C
• InChI: InChI=1S/C17H19N7O/c1-12-20-21-22-24(12)14-7-5-13(6-8-14)10-17(25)19-16-11-18-15-4-2-3-9-23(15)16/h5-8,11H,2-4,9-10H2,1H3,(H,19,25)
• InChIKey: QAULTKPHOGLADN-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-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]acetamide
• 别名: 2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.706673
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5154246
• LogD (pH = 7.4): 1.1645123
• Log P: 1.1949185
• 摩尔折射率: 96.0603 cm^3
• 极化性: 35.202568 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.51
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 4