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

• ChemBase编号: 673479
• 分子式: C16H22N6O2
• 平均质量: 330.38488
• 单一同位素质量: 330.18042397
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1nc(on1)C1CCC1)CC
• Canonical SMILES: CCN(C(=O)C1NCCc2c1nc[nH]2)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C16H22N6O2/c1-2-22(8-12-20-15(24-21-12)10-4-3-5-10)16(23)14-13-11(6-7-17-14)18-9-19-13/h9-10,14,17H,2-8H2,1H3,(H,18,19)
• InChIKey: OIYWSYLJYGWTKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.841809
• LogD (pH = 7.4): 0.3858271
• Log P: 0.49285525
• 摩尔折射率: 88.5607 cm^3
• 极化性: 33.283333 Å^3
• 极化表面积: 99.94 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: 6
• 质子供体: 2
• Log P: -0.77
• LOG S: -2.26
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 5