2-(1-methyl-1H-pyrazol-4-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 399880
• 分子式: C11H11F3N4
• 平均质量: 256.2270496
• 单一同位素质量: 256.09358103
• SMILES: c1(c2nc(ccn2)CCC(F)(F)F)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C11H11F3N4/c1-18-7-8(6-16-18)10-15-5-3-9(17-10)2-4-11(12,13)14/h3,5-7H,2,4H2,1H3
• InChIKey: YIGAKFLRHBEBOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-1H-pyrazol-4-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-(1-methylpyrazol-4-yl)-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-(1-methyl-1H-pyrazol-4-yl)-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1068058
• LogD (pH = 7.4): 2.1068897
• Log P: 2.1068907
• 摩尔折射率: 81.6395 cm^3
• 极化性: 22.160275 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.72
• LOG S: -2.54
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3