1-(difluoromethyl)-5-methyl-4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole

• ChemBase编号: 583090
• 分子式: C14H12F2N4
• 平均质量: 274.2686864
• 单一同位素质量: 274.10300284
• SMILES: n1(ncc(c1C)c1ccc(n2nccc2)cc1)C(F)F
• Canonical SMILES: FC(n1ncc(c1C)c1ccc(cc1)n1cccn1)F
• InChI: InChI=1S/C14H12F2N4/c1-10-13(9-18-20(10)14(15)16)11-3-5-12(6-4-11)19-8-2-7-17-19/h2-9,14H,1H3
• InChIKey: NQHBEULJGRGTJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(difluoromethyl)-5-methyl-4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole
• IUPAC传统名: 1-(difluoromethyl)-5-methyl-4-[4-(pyrazol-1-yl)phenyl]pyrazole
• 别名: 1-(difluoromethyl)-5-methyl-4-[4-(1H-pyrazol-1-yl)phenyl]-1H-pyrazole

理论计算性质

Provided by Chembridge

• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.75

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2603688
• LogD (pH = 7.4): 3.260468
• Log P: 3.2604692
• 摩尔折射率: 83.6179 cm^3
• 极化性: 28.134815 Å^3
• 极化表面积: 35.64 Å^2