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

• ChemBase编号: 704404
• 分子式: C12H17N7O
• 平均质量: 275.30968
• 单一同位素质量: 275.1494582
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCCn1nnnc1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CCCn1cnnn1
• InChI: InChI=1S/C12H17N7O/c20-12(5-3-6-18-9-14-16-17-18)15-11-8-13-10-4-1-2-7-19(10)11/h8-9H,1-7H2,(H,15,20)
• InChIKey: FNDNCGGSMUGXNO-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-1,2,3,4-tetrazol-1-yl)butanamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(1,2,3,4-tetrazol-1-yl)butanamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4-(1H-tetrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.831998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9017357
• LogD (pH = 7.4): -0.25086972
• Log P: -0.22019574
• 摩尔折射率: 86.3927 cm^3
• 极化性: 26.93514 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.01
• LOG S: -2.51
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5