5-[1-(benzenesulfonyl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 458712
• 分子式: C16H17N3O3S
• 平均质量: 331.38948
• 单一同位素质量: 331.09906242
• SMILES: C1(S(=O)(=O)c2ccccc2)(C(=O)N2Cc3c([nH]cn3)CC2)CC1
• Canonical SMILES: O=C(C1(CC1)S(=O)(=O)c1ccccc1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H17N3O3S/c20-15(19-9-6-13-14(10-19)18-11-17-13)16(7-8-16)23(21,22)12-4-2-1-3-5-12/h1-5,11H,6-10H2,(H,17,18)
• InChIKey: ZYYHPJMVPTVXNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(benzenesulfonyl)cyclopropanecarbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[1-(benzenesulfonyl)cyclopropanecarbonyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-{[1-(phenylsulfonyl)cyclopropyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444824
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.03040673
• LogD (pH = 7.4): 0.48421896
• Log P: 0.50088966
• 摩尔折射率: 85.1065 cm^3
• 极化性: 33.549606 Å^3
• 极化表面积: 83.13 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: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -2.72
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3