2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 536634
• 分子式: C15H18F3N5
• 平均质量: 325.3321296
• 单一同位素质量: 325.15143026
• SMILES: n1(C2CN(c3nc(ccn3)CCC(F)(F)F)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C15H18F3N5/c1-10-7-11(2)23(21-10)13-8-22(9-13)14-19-6-4-12(20-14)3-5-15(16,17)18/h4,6-7,13H,3,5,8-9H2,1-2H3
• InChIKey: XVIUJOZRBKIJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7399049
• LogD (pH = 7.4): 2.751803
• Log P: 2.7519562
• 摩尔折射率: 92.1344 cm^3
• 极化性: 29.10457 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -3.87
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4