methyl 1-(5-chloro-3-fluoropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate

• ChemBase编号: 290726
• 分子式: C13H11ClFN3O2
• 平均质量: 295.6967432
• 单一同位素质量: 295.05238251
• SMILES: O=C(c1c(C2CC2)n(c2ncc(Cl)cc2F)nc1)OC
• Canonical SMILES: COC(=O)c1cnn(c1C1CC1)c1ncc(cc1F)Cl
• InChI: InChI=1S/C13H11ClFN3O2/c1-20-13(19)9-6-17-18(11(9)7-2-3-7)12-10(15)4-8(14)5-16-12/h4-7H,2-3H2,1H3
• InChIKey: DTJAOOKEVRXVBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(5-chloro-3-fluoropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate
• IUPAC传统名: methyl 1-(5-chloro-3-fluoropyridin-2-yl)-5-cyclopropylpyrazole-4-carboxylate
• 别名: Methyl 1-(5-chloro-3-fluoropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate

登记号

• CAS号: 1150164-42-3
• PubChem SID: 180676257
• PubChem CID: 46739260

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8093975
• LogD (pH = 7.4): 2.8094037
• Log P: 2.8094037
• 摩尔折射率: 71.9659 cm^3
• 极化性: 26.704422 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%