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

• ChemBase编号: 732397
• 分子式: C15H21N7O2
• 平均质量: 331.37294
• 单一同位素质量: 331.17567295
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C15H21N7O2/c1-10-19-12(20-24-10)8-21-4-6-22(7-5-21)15(23)14-13-11(2-3-16-14)17-9-18-13/h9,14,16H,2-8H2,1H3,(H,17,18)
• InChIKey: FAQZFPCVDNDRHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.888797
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.52054
• LogD (pH = 7.4): -1.2723907
• Log P: -1.1650233
• 摩尔折射率: 87.862 cm^3
• 极化性: 32.983685 Å^3
• 极化表面积: 103.18 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: 7
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.42
• 极化表面积: 103.18 Å^2
• 可自由旋转的化学键: 3