3-methyl-1-(4-methylbenzenesulfonyl)-5-(prop-1-en-2-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole

• ChemBase编号: 184953
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: n1(S(=O)(=O)c2ccc(cc2)C)c2c(c(n1)C)CC(C2)C(=C)C
• Canonical SMILES: CC(=C)C1Cc2c(C1)n(nc2C)S(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C17H20N2O2S/c1-11(2)14-9-16-13(4)18-19(17(16)10-14)22(20,21)15-7-5-12(3)6-8-15/h5-8,14H,1,9-10H2,2-4H3
• InChIKey: JGBFYSBLLQUYAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(4-methylbenzenesulfonyl)-5-(prop-1-en-2-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole
• IUPAC传统名: 3-methyl-1-(4-methylbenzenesulfonyl)-5-(prop-1-en-2-yl)-4H,5H,6H-cyclopenta[c]pyrazole

登记号

• PubChem SID: 164240863
• PubChem CID: 2856079

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2942538
• LogD (pH = 7.4): 3.2943347
• Log P: 3.2943356
• 摩尔折射率: 88.7868 cm^3
• 极化性: 34.300777 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds