N,3-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

• ChemBase编号: 785174
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1c(noc1CN(C(=O)c1cc2c(n(cn2)C)nc1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1cnc2c(c1)ncn2C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H16N6O2/c1-23(10-15-21-16(22-26-15)12-6-4-3-5-7-12)18(25)13-8-14-17(19-9-13)24(2)11-20-14/h3-9,11H,10H2,1-2H3
• InChIKey: BSYBZSQGPSTALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide
• IUPAC传统名: N,3-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]imidazo[4,5-b]pyridine-6-carboxamide
• 别名: N,3-dimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-3H-imidazo[4,5-b]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9419461
• LogD (pH = 7.4): 1.9423848
• Log P: 1.9423904
• 摩尔折射率: 106.4995 cm^3
• 极化性: 36.360596 Å^3
• 极化表面积: 89.94 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: 0
• Log P: 1.94
• LOG S: -3.4
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 4