N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 407702
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc2n(nnn2)cc1
• Canonical SMILES: O=C(c1ccn2c(c1)nnn2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C13H13N7O/c21-13(9-4-6-20-11(7-9)16-17-18-20)15-12-8-14-10-3-1-2-5-19(10)12/h4,6-8H,1-3,5H2,(H,15,21)
• InChIKey: NVBDWQZVMZXASZ-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}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-[1,2,3,4]tetrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)tetrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727904
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.21836485
• LogD (pH = 7.4): 0.8550213
• Log P: 0.8839508
• 摩尔折射率: 88.7261 cm^3
• 极化性: 27.518942 Å^3
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.09
• LOG S: -2.5
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 2