(1-{3-[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]phenyl}ethyl)dimethylamine

• ChemBase编号: 680766
• 分子式: C15H19F2N3
• 平均质量: 279.3282664
• 单一同位素质量: 279.15470406
• SMILES: n1(ncc(c1C)c1cc(C(N(C)C)C)ccc1)C(F)F
• Canonical SMILES: CN(C(c1cccc(c1)c1cnn(c1C)C(F)F)C)C
• InChI: InChI=1S/C15H19F2N3/c1-10(19(3)4)12-6-5-7-13(8-12)14-9-18-20(11(14)2)15(16)17/h5-10,15H,1-4H3
• InChIKey: FILIEDMTBFLJOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{3-[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]phenyl}ethyl)dimethylamine
• IUPAC传统名: (1-{3-[1-(difluoromethyl)-5-methylpyrazol-4-yl]phenyl}ethyl)dimethylamine
• 别名: (1-{3-[1-(difluoromethyl)-5-methyl-1H-pyrazol-4-yl]phenyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.1920873
• LogD (pH = 7.4): 1.5902867
• Log P: 3.5326226
• 摩尔折射率: 88.2177 cm^3
• 极化性: 29.940567 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 3.2
• LOG S: -2.96
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4