1-(5-chloro-3-methyl-1H-pyrazol-1-yl)-3,3-dimethylbutan-2-ol

• ChemBase编号: 81502
• 分子式: C10H17ClN2O
• 平均质量: 216.70778
• 单一同位素质量: 216.10294085
• SMILES: n1(c(cc(n1)C)Cl)CC(C(C)(C)C)O
• Canonical SMILES: Cc1nn(c(c1)Cl)CC(C(C)(C)C)O
• InChI: InChI=1S/C10H17ClN2O/c1-7-5-9(11)13(12-7)6-8(14)10(2,3)4/h5,8,14H,6H2,1-4H3
• InChIKey: KVKMLCOOTHLZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloro-3-methyl-1H-pyrazol-1-yl)-3,3-dimethylbutan-2-ol
• IUPAC传统名: 1-(5-chloro-3-methylpyrazol-1-yl)-3,3-dimethylbutan-2-ol
• 别名: 1-(5-chloro-3-methyl-1H-pyrazol-1-yl)-3,3-dimethylbutan-2-ol

登记号

• MDL号: MFCD00104618
• PubChem SID: 162068621
• PubChem CID: 2777395

理论计算性质

• Acid pKa: 14.203804
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8431612
• LogD (pH = 7.4): 1.8434961
• Log P: 1.8435005
• 摩尔折射率: 68.4636 cm^3
• 极化性: 22.408375 Å^3
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true