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

• ChemBase编号: 620659
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C16H19N5O3/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: NJNXYUHFMJLQKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(furan-2-carbonyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine
• IUPAC传统名: 1-(furan-2-carbonyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine
• 别名: 4-{[4-(2-furoyl)-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): -2.419403
• LogD (pH = 7.4): -1.2568672
• Log P: -1.1510528
• 摩尔折射率: 86.0145 cm^3
• 极化性: 32.45682 Å^3
• 极化表面积: 94.47 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: 5
• 质子供体: 2
• Log P: -1.7
• LOG S: -1.46
• 极化表面积: 94.47 Å^2
• 可自由旋转的化学键: 2