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

• ChemBase编号: 343926
• 分子式: C19H19N7O
• 平均质量: 361.40046
• 单一同位素质量: 361.16510826
• SMILES: n12c(nc(c1)CNC(=O)Cc1ccc(n3nnnc3C)cc1)cccc2C
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCc1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C19H19N7O/c1-13-4-3-5-18-21-16(12-25(13)18)11-20-19(27)10-15-6-8-17(9-7-15)26-14(2)22-23-24-26/h3-9,12H,10-11H2,1-2H3,(H,20,27)
• InChIKey: KFFLEEOHJUEIFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-N-({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.926815
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.41300878
• LogD (pH = 7.4): 0.9643464
• Log P: 0.98002654
• 摩尔折射率: 104.5786 cm^3
• 极化性: 38.465984 Å^3
• 极化表面积: 90.0 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: 7
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.83
• 极化表面积: 90.0 Å^2
• 可自由旋转的化学键: 5