3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide

• ChemBase编号: 665687
• 分子式: C16H19FN4O3S
• 平均质量: 366.4104632
• 单一同位素质量: 366.11618971
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)c2cc(S(=O)(=O)N)ccc2F)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)C(=O)c1cc(ccc1F)S(=O)(=O)N
• InChI: InChI=1S/C16H19FN4O3S/c1-10-7-11(2)21(19-10)12-5-6-20(9-12)16(22)14-8-13(25(18,23)24)3-4-15(14)17/h3-4,7-8,12H,5-6,9H2,1-2H3,(H2,18,23,24)
• InChIKey: WHKZJYRVEUFVMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]-4-fluorobenzene-1-sulfonamide
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]-4-fluorobenzenesulfonamide
• 别名: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]carbonyl}-4-fluorobenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.549573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.52588207
• LogD (pH = 7.4): 0.52593434
• Log P: 0.5286852
• 摩尔折射率: 102.6043 cm^3
• 极化性: 34.801636 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.19
• LOG S: -3.02
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 3