1-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 489258
• 分子式: C19H19F2N3OS
• 平均质量: 375.4354664
• 单一同位素质量: 375.12168968
• SMILES: n1(c(c(cn1)C(NCc1cc(sc1)C(=O)C)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1csc(c1)C(=O)C)C
• InChI: InChI=1S/C19H19F2N3OS/c1-11(22-8-14-6-19(13(3)25)26-10-14)16-9-23-24(12(16)2)18-5-4-15(20)7-17(18)21/h4-7,9-11,22H,8H2,1-3H3
• InChIKey: ZMXGEYDUSYNBFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.913956
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3194435
• LogD (pH = 7.4): 3.0497684
• Log P: 3.7139554
• 摩尔折射率: 99.5743 cm^3
• 极化性: 37.566814 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -5.35
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 6