N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-N-methylmethanesulfonamide

• ChemBase编号: 774225
• 分子式: C15H18N4O3S
• 平均质量: 334.39342
• 单一同位素质量: 334.10996146
• SMILES: S(=O)(=O)(N(c1ccc(C(=O)N2Cc3c([nH]cn3)CC2)cc1)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)c1ccc(cc1)N(S(=O)(=O)C)C
• InChI: InChI=1S/C15H18N4O3S/c1-18(23(2,21)22)12-5-3-11(4-6-12)15(20)19-8-7-13-14(9-19)17-10-16-13/h3-6,10H,7-9H2,1-2H3,(H,16,17)
• InChIKey: NEJMQRKASCOZTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-N-methylmethanesulfonamide
• IUPAC传统名: N-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)-N-methylmethanesulfonamide
• 别名: N-methyl-N-[4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)phenyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.444684
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2444615
• LogD (pH = 7.4): -0.7299459
• Log P: -0.71328336
• 摩尔折射率: 86.8524 cm^3
• 极化性: 33.404934 Å^3
• 极化表面积: 86.37 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: 4
• 质子供体: 1
• Log P: -0.95
• LOG S: -2.14
• 极化表面积: 86.37 Å^2
• 可自由旋转的化学键: 2