2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido

• ChemBase编号: 665965
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(c1sccc1)NCC(=O)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CNS(=O)(=O)c1cccs1
• InChI: InChI=1S/C15H20N4O3S2/c1-11-8-12(2)19(17-11)13-5-6-18(10-13)14(20)9-16-24(21,22)15-4-3-7-23-15/h3-4,7-8,13,16H,5-6,9-10H2,1-2H3
• InChIKey: XEGRCEVGEMFJHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethane-1-sulfonamido
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-2-oxo-S-(thiophen-2-yl)ethanesulfonamido
• 别名: N-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-2-oxoethyl}-2-thiophenesulfonamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 8.771164
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3735228
• LogD (pH = 7.4): 0.36047032
• Log P: 0.3764977
• 摩尔折射率: 102.3787 cm^3
• 极化性: 35.852364 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4