N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 383029
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1nc(no1)c1cc(ccc1)C)C
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CN(C(=O)C1NCCc2c1nc[nH]2)C
• InChI: InChI=1S/C18H20N6O2/c1-11-4-3-5-12(8-11)17-22-14(26-23-17)9-24(2)18(25)16-15-13(6-7-19-16)20-10-21-15/h3-5,8,10,16,19H,6-7,9H2,1-2H3,(H,20,21)
• InChIKey: QZFQRHGLXYGITI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• 别名: N-methyl-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.888796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.015813494
• LogD (pH = 7.4): 1.2436903
• Log P: 1.3507813
• 摩尔折射率: 107.6398 cm^3
• 极化性: 36.87408 Å^3
• 极化表面积: 99.94 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: 6
• 质子供体: 2
• Log P: 0.73
• LOG S: -2.39
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 4