{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(1,2-oxazol-3-ylmethyl)amine

• ChemBase编号: 580945
• 分子式: C16H16F2N4O
• 平均质量: 318.3212464
• 单一同位素质量: 318.12921759
• SMILES: n1(c(c(cn1)C(NCc1nocc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1nocc1)C
• InChI: InChI=1S/C16H16F2N4O/c1-10(19-8-13-5-6-23-21-13)14-9-20-22(11(14)2)16-4-3-12(17)7-15(16)18/h3-7,9-10,19H,8H2,1-2H3
• InChIKey: QDRXQBWHMBMHSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}(1,2-oxazol-3-ylmethyl)amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}(1,2-oxazol-3-ylmethyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-(3-isoxazolylmethyl)ethanamine

理论计算性质

JChem

• 极化性: 31.167091 Å^3
• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2154212
• LogD (pH = 7.4): 2.5532355
• Log P: 2.6894438
• 摩尔折射率: 83.2014 cm^3

Provided by Chembridge

• 极化表面积: 55.88 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.98