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

• ChemBase编号: 614755
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(C(=O)c2sccc2)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C16H19N5O2S/c22-15(12-2-1-9-24-12)20-5-7-21(8-6-20)16(23)14-13-11(3-4-17-14)18-10-19-13/h1-2,9-10,14,17H,3-8H2,(H,18,19)
• InChIKey: OIAHLBFMGQPXFN-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-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• 别名: 4-{[4-(2-thienylcarbonyl)-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: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5667684
• LogD (pH = 7.4): -0.40423247
• Log P: -0.29841805
• 摩尔折射率: 90.5135 cm^3
• 极化性: 34.242004 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.36
• LOG S: -1.87
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2