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

• ChemBase编号: 427269
• 分子式: C19H21ClN4O2S
• 平均质量: 404.91364
• 单一同位素质量: 404.10737461
• SMILES: S(=O)(=O)(c1cc(c(cc1C)Cl)C)NC(c1c(n(nc1)c1ncccc1)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccn1)NS(=O)(=O)c1cc(C)c(cc1C)Cl
• InChI: InChI=1S/C19H21ClN4O2S/c1-12-10-18(13(2)9-17(12)20)27(25,26)23-14(3)16-11-22-24(15(16)4)19-7-5-6-8-21-19/h5-11,14,23H,1-4H3
• InChIKey: POOXHHDIAKJLEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.84458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.23691
• LogD (pH = 7.4): 4.235672
• Log P: 4.2370534
• 摩尔折射率: 108.6992 cm^3
• 极化性: 41.57324 Å^3
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.4
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 4