cyclopropylmethyl 2-[(4-methylphenyl)sulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase编号: 95722
• 分子式: C17H15F3N2O2S
• 平均质量: 368.3734096
• 单一同位素质量: 368.08063339
• SMILES: n1c(ncc(c1C(F)(F)F)C(=O)OCC1CC1)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)Sc1ncc(c(n1)C(F)(F)F)C(=O)OCC1CC1
• InChI: InChI=1S/C17H15F3N2O2S/c1-10-2-6-12(7-3-10)25-16-21-8-13(14(22-16)17(18,19)20)15(23)24-9-11-4-5-11/h2-3,6-8,11H,4-5,9H2,1H3
• InChIKey: CSURSZVQRHZJAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: cyclopropylmethyl 2-[(4-methylphenyl)sulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC传统名: cyclopropylmethyl 2-[(4-methylphenyl)sulfanyl]-4-(trifluoromethyl)pyrimidine-5-carboxylate
• 别名: cyclopropylmethyl 2-[(4-methylphenyl)thio]-4-(trifluoromethyl)pyrimidine-5-carboxylate

登记号

• MDL号: MFCD00097906
• PubChem SID: 162082371
• PubChem CID: 2780291

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.478445
• LogD (pH = 7.4): 5.4784455
• Log P: 5.4784455
• 摩尔折射率: 89.9626 cm^3
• 极化性: 33.308296 Å^3
• 极化表面积: 52.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false