1-[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarbonyl]-3,5-dimethyl-1H-pyrazole

• ChemBase编号: 199263
• 分子式: C15H22N2O
• 平均质量: 246.34798
• 单一同位素质量: 246.17321333
• SMILES: C1(C(C1C=C(C)C)(C)C)C(=O)n1nc(cc1C)C
• Canonical SMILES: CC(=CC1C(C1(C)C)C(=O)n1nc(cc1C)C)C
• InChI: InChI=1S/C15H22N2O/c1-9(2)7-12-13(15(12,5)6)14(18)17-11(4)8-10(3)16-17/h7-8,12-13H,1-6H3
• InChIKey: NGKFLTCMAKCNSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarbonyl]-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-[2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarbonyl]-3,5-dimethylpyrazole

登记号

• PubChem SID: 164255173
• PubChem CID: 3250452

理论计算性质

• Acid pKa: 18.603014
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3526256
• LogD (pH = 7.4): 2.352629
• Log P: 2.352629
• 摩尔折射率: 74.329 cm^3
• 极化性: 28.163084 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: Derivatives & analogs of Natural Compounds