N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 465334
• 分子式: C21H20FN3O3S
• 平均质量: 413.4652032
• 单一同位素质量: 413.12094074
• SMILES: c1(n(nc(c1)C)C)C(=O)NCC1Oc2c(c3sc(cc3)C(=O)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C21H20FN3O3S/c1-11-6-17(25(3)24-11)21(27)23-10-15-8-13-7-14(22)9-16(20(13)28-15)19-5-4-18(29-19)12(2)26/h4-7,9,15H,8,10H2,1-3H3,(H,23,27)
• InChIKey: MKNNOJIUYLYXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.306019
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5275364
• LogD (pH = 7.4): 2.5276594
• Log P: 2.527661
• 摩尔折射率: 119.3669 cm^3
• 极化性: 41.625576 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -6.89
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5