5-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylthiophene-3-carboxamide

• ChemBase编号: 545832
• 分子式: C18H18FN3OS
• 平均质量: 343.4184232
• 单一同位素质量: 343.11546143
• SMILES: c1(C(=O)N(Cc2cn(nc2)c2ccc(cc2)F)C)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N(Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C18H18FN3OS/c1-3-17-8-14(12-24-17)18(23)21(2)10-13-9-20-22(11-13)16-6-4-15(19)5-7-16/h4-9,11-12H,3,10H2,1-2H3
• InChIKey: KIAQKXKIPSFGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methylthiophene-3-carboxamide
• IUPAC传统名: 5-ethyl-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N-methylthiophene-3-carboxamide
• 别名: 5-ethyl-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.095072
• LogD (pH = 7.4): 4.095103
• Log P: 4.0951033
• 摩尔折射率: 94.8066 cm^3
• 极化性: 35.443226 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.5
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5