2,5-dimethoxy-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 762457
• 分子式: C19H22N4O4S
• 平均质量: 402.46738
• 单一同位素质量: 402.1361762
• SMILES: S(=O)(=O)(c1cc(ccc1OC)OC)NC(c1c(n(nc1)c1ncccc1)C)C
• Canonical SMILES: COc1ccc(c(c1)S(=O)(=O)NC(c1cnn(c1C)c1ccccn1)C)OC
• InChI: InChI=1S/C19H22N4O4S/c1-13(16-12-21-23(14(16)2)19-7-5-6-10-20-19)22-28(24,25)18-11-15(26-3)8-9-17(18)27-4/h5-13,22H,1-4H3
• InChIKey: QHNKYEACLXQYLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethoxy-N-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 2,5-dimethoxy-N-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}benzenesulfonamide
• 别名: 2,5-dimethoxy-N-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.408318
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2906497
• LogD (pH = 7.4): 2.2870674
• Log P: 2.2908232
• 摩尔折射率: 106.7384 cm^3
• 极化性: 41.220993 Å^3
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.88
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 4