N-(2,1,3-benzoxadiazol-5-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 571130
• 分子式: C14H14N6O2
• 平均质量: 298.29996
• 单一同位素质量: 298.11782372
• SMILES: c12C(C(=O)NCc3cc4c(non4)cc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCc1ccc2c(c1)non2
• InChI: InChI=1S/C14H14N6O2/c21-14(13-12-10(3-4-15-13)17-7-18-12)16-6-8-1-2-9-11(5-8)20-22-19-9/h1-2,5,7,13,15H,3-4,6H2,(H,16,21)(H,17,18)
• InChIKey: FYEVKSXAGLTQEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-(2,1,3-benzoxadiazol-5-ylmethyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.880351
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5277749
• LogD (pH = 7.4): -0.38859227
• Log P: -0.28866804
• 摩尔折射率: 78.4245 cm^3
• 极化性: 30.528893 Å^3
• 极化表面积: 108.73 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: 6
• 质子供体: 3
• Log P: -1.12
• LOG S: -1.73
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 3