N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase编号: 646603
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c12C(C(=O)NCCc3nc(no3)Cc3ccccc3)NCCc2[nH]cn1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H20N6O2/c25-18(17-16-13(6-8-19-17)21-11-22-16)20-9-7-15-23-14(24-26-15)10-12-4-2-1-3-5-12/h1-5,11,17,19H,6-10H2,(H,20,25)(H,21,22)
• InChIKey: GMNOKNLOLJRHAL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.879979
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.53716403
• LogD (pH = 7.4): 0.66766685
• Log P: 0.7689457
• 摩尔折射率: 96.3365 cm^3
• 极化性: 36.20306 Å^3
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.82
• LOG S: -2.38
• 极化表面积: 108.73 Å^2
• 可自由旋转的化学键: 6