1-methyl-4-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}sulfonyl)piperazine

• ChemBase编号: 335708
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: S(=O)(=O)(N1Cc2nc([nH]c2CC1)c1ccccc1)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)S(=O)(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H23N5O2S/c1-20-9-11-21(12-10-20)25(23,24)22-8-7-15-16(13-22)19-17(18-15)14-5-3-2-4-6-14/h2-6H,7-13H2,1H3,(H,18,19)
• InChIKey: DAJQBKMSQHATGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}sulfonyl)piperazine
• IUPAC传统名: 1-methyl-4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylsulfonyl}piperazine
• 别名: 5-[(4-methylpiperazin-1-yl)sulfonyl]-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 11.726884
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2151524
• LogD (pH = 7.4): 0.11845461
• Log P: 0.19395332
• 摩尔折射率: 107.9228 cm^3
• 极化性: 39.040688 Å^3
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.23
• LOG S: -1.94
• 极化表面积: 72.54 Å^2
• 可自由旋转的化学键: 1