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

• ChemBase编号: 446990
• 分子式: C18H16FN3O2S
• 平均质量: 357.4019432
• 单一同位素质量: 357.09472599
• SMILES: c1(C(=O)N(Cc2c(n[nH]c2)c2ccc(cc2)F)C)cc(sc1)C(=O)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1csc(c1)C(=O)C)C
• InChI: InChI=1S/C18H16FN3O2S/c1-11(23)16-7-13(10-25-16)18(24)22(2)9-14-8-20-21-17(14)12-3-5-15(19)6-4-12/h3-8,10H,9H2,1-2H3,(H,20,21)
• InChIKey: FIFHHNJJJORRCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.308903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9460802
• LogD (pH = 7.4): 2.9462004
• Log P: 2.9462018
• 摩尔折射率: 95.5031 cm^3
• 极化性: 36.280388 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 1.9
• LOG S: -3.43
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5