1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2,2-dimethylpropan-1-ol

• ChemBase编号: 81192
• 分子式: C10H17ClN2O
• 平均质量: 216.70778
• 单一同位素质量: 216.10294085
• SMILES: n1c(c(c(n1C)Cl)C(C(C)(C)C)O)C
• Canonical SMILES: Cc1nn(c(c1C(C(C)(C)C)O)Cl)C
• InChI: InChI=1S/C10H17ClN2O/c1-6-7(8(14)10(2,3)4)9(11)13(5)12-6/h8,14H,1-5H3
• InChIKey: XRIVZVDONZHQSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2,2-dimethylpropan-1-ol
• IUPAC传统名: 1-(5-chloro-1,3-dimethylpyrazol-4-yl)-2,2-dimethylpropan-1-ol
• 别名: 1-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2,2-dimethylpropan-1-ol

登记号

• MDL号: MFCD01566187
• PubChem SID: 162068311
• PubChem CID: 2777039

理论计算性质

• Acid pKa: 13.534966
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.76605
• LogD (pH = 7.4): 1.7662498
• Log P: 1.7662528
• 摩尔折射率: 68.9872 cm^3
• 极化性: 22.408655 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true