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

• ChemBase编号: 180953
• 分子式: C17H18N2O
• 平均质量: 266.33762
• 单一同位素质量: 266.14191321
• SMILES: n1(c2c(c(n1)C)CC(C2)C(=C)C)C(=O)c1ccccc1
• Canonical SMILES: CC(=C)C1Cc2c(C1)n(nc2C)C(=O)c1ccccc1
• InChI: InChI=1S/C17H18N2O/c1-11(2)14-9-15-12(3)18-19(16(15)10-14)17(20)13-7-5-4-6-8-13/h4-8,14H,1,9-10H2,2-3H3
• InChIKey: PZNPTEZHJAKADI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164236863
• PubChem CID: 3731454

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0255218
• LogD (pH = 7.4): 3.0255237
• Log P: 3.0255237
• 摩尔折射率: 80.6661 cm^3
• 极化性: 30.28977 Å^3
• 极化表面积: 34.89 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: Rare Derivatives of Natural Compounds