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

• ChemBase编号: 564274
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: S(=O)(=O)(N1CCN(C(=O)C2c3nc[nH]c3CCN2)CC1)c1ccccc1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C17H21N5O3S/c23-17(16-15-14(6-7-18-16)19-12-20-15)21-8-10-22(11-9-21)26(24,25)13-4-2-1-3-5-13/h1-5,12,16,18H,6-11H2,(H,19,20)
• InChIKey: WLYLBIRZYDIBET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(benzenesulfonyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine
• IUPAC传统名: 1-(benzenesulfonyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazine
• 别名: 4-{[4-(phenylsulfonyl)-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: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.724259
• LogD (pH = 7.4): -0.5617233
• Log P: -0.45590895
• 摩尔折射率: 96.7031 cm^3
• 极化性: 37.98887 Å^3
• 极化表面积: 98.4 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: -0.5
• LOG S: -2.82
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 2