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

• ChemBase编号: 641692
• 分子式: C19H22N4O3S
• 平均质量: 386.46798
• 单一同位素质量: 386.14126158
• SMILES: S(=O)(=O)(c1c(ccc(c1)C)OC)NC(c1c(n(nc1)c1ncccc1)C)C
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)NC(c1cnn(c1C)c1ccccn1)C)C
• InChI: InChI=1S/C19H22N4O3S/c1-13-8-9-17(26-4)18(11-13)27(24,25)22-14(2)16-12-21-23(15(16)3)19-7-5-6-10-20-19/h5-12,14,22H,1-4H3
• InChIKey: RPFGQSNDGWUFRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.655541
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.961763
• LogD (pH = 7.4): 2.9597845
• Log P: 2.9619157
• 摩尔折射率: 105.3164 cm^3
• 极化性: 40.44615 Å^3
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.54
• 极化表面积: 86.11 Å^2
• 可自由旋转的化学键: 4