4-iodo-3-methyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine

• ChemBase编号: 256186
• 分子式: C11H9F3IN3
• 平均质量: 367.1089396
• 单一同位素质量: 366.97932996
• SMILES: n1(c(c(c(n1)C)I)N)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1nn(c(c1I)N)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H9F3IN3/c1-6-9(15)10(16)18(17-6)8-5-3-2-4-7(8)11(12,13)14/h2-5H,16H2,1H3
• InChIKey: QSJVFPZCSTUJHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-iodo-3-methyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine
• IUPAC传统名: 4-iodo-5-methyl-2-[2-(trifluoromethyl)phenyl]pyrazol-3-amine
• 别名: 4-iodo-3-methyl-1-[2-(trifluoromethyl)phenyl]-1H-pyrazol-5-amine

登记号

• MDL号: MFCD10686796
• PubChem SID: 164312096
• PubChem CID: 25313299

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2546089
• LogD (pH = 7.4): 3.2575548
• Log P: 3.2575924
• 摩尔折射率: 72.3011 cm^3
• 极化性: 26.825167 Å^3
• 极化表面积: 43.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 124 - 126°C
• 疏水性(logP): 3.788

产品相关信息

• 纯度: 95%