2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(morpholine-4-sulfonyl)phenol

• ChemBase编号: 566546
• 分子式: C17H20N4O5S
• 平均质量: 392.4295
• 单一同位素质量: 392.11544076
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)N2Cc3c([nH]cn3)CC2)c(cc1)O
• Canonical SMILES: Oc1ccc(cc1C(=O)N1CCc2c(C1)nc[nH]2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H20N4O5S/c22-16-2-1-12(27(24,25)21-5-7-26-8-6-21)9-13(16)17(23)20-4-3-14-15(10-20)19-11-18-14/h1-2,9,11,22H,3-8,10H2,(H,18,19)
• InChIKey: KAXARVCXOMUVLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(morpholine-4-sulfonyl)phenol
• IUPAC传统名: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-4-(morpholine-4-sulfonyl)phenol
• 别名: 4-(morpholin-4-ylsulfonyl)-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)phenol

理论计算性质

JChem

• Acid pKa: 7.0591702
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.67296356
• LogD (pH = 7.4): -0.6708201
• Log P: -0.4589974
• 摩尔折射率: 98.2792 cm^3
• 极化性: 37.711197 Å^3
• 极化表面积: 115.83 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: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.51
• 极化表面积: 115.83 Å^2
• 可自由旋转的化学键: 2