S-[4-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl]-2-hydroxyethane-1-sulfonamido

• ChemBase编号: 510581
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(n(nc(c1c1ccc(S(=O)(=O)NCCO)cc1)C)c1ccccc1)N
• Canonical SMILES: OCCNS(=O)(=O)c1ccc(cc1)c1c(C)nn(c1N)c1ccccc1
• InChI: InChI=1S/C18H20N4O3S/c1-13-17(18(19)22(21-13)15-5-3-2-4-6-15)14-7-9-16(10-8-14)26(24,25)20-11-12-23/h2-10,20,23H,11-12,19H2,1H3
• InChIKey: WFIVGBMRMUBVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: S-[4-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)phenyl]-2-hydroxyethane-1-sulfonamido
• IUPAC传统名: S-[4-(5-amino-3-methyl-1-phenylpyrazol-4-yl)phenyl]-2-hydroxyethanesulfonamido
• 别名: 4-(5-amino-3-methyl-1-phenyl-1H-pyrazol-4-yl)-N-(2-hydroxyethyl)benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.059757
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2320043
• LogD (pH = 7.4): 1.2367173
• Log P: 1.2376298
• 摩尔折射率: 101.448 cm^3
• 极化性: 40.82117 Å^3
• 极化表面积: 110.24 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: 4
• 质子供体: 3
• Log P: 1.93
• LOG S: -3.56
• 极化表面积: 110.24 Å^2
• 可自由旋转的化学键: 5