N-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]thiophen-3-yl}acetamide

• ChemBase编号: 840183
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)N2CC(n3nc(cc3C)C)CC2)c(NC(=O)C)ccs1
• Canonical SMILES: CC(=O)Nc1ccsc1C(=O)N1CCC(C1)n1nc(cc1C)C
• InChI: InChI=1S/C16H20N4O2S/c1-10-8-11(2)20(18-10)13-4-6-19(9-13)16(22)15-14(5-7-23-15)17-12(3)21/h5,7-8,13H,4,6,9H2,1-3H3,(H,17,21)
• InChIKey: CAKZFDRDXDLYPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carbonyl]thiophen-3-yl}acetamide
• IUPAC传统名: N-{2-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carbonyl]thiophen-3-yl}acetamide
• 别名: N-(2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]carbonyl}-3-thienyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.075765
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5777754
• LogD (pH = 7.4): 1.5805006
• Log P: 1.5805442
• 摩尔折射率: 101.9829 cm^3
• 极化性: 33.335167 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.08
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 3