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

• ChemBase编号: 521145
• 分子式: C22H22FN3O3S
• 平均质量: 427.4917832
• 单一同位素质量: 427.1365908
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1Oc2c(c3sc(cc3)C(=O)C)cc(cc2C1)F
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C)C
• InChI: InChI=1S/C22H22FN3O3S/c1-4-26-18(7-12(2)25-26)22(28)24-11-16-9-14-8-15(23)10-17(21(14)29-16)20-6-5-19(30-20)13(3)27/h5-8,10,16H,4,9,11H2,1-3H3,(H,24,28)
• InChIKey: WNQYUWQEFHLLFI-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-ethyl-3-methyl-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-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.292494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8843524
• LogD (pH = 7.4): 2.8844674
• Log P: 2.884469
• 摩尔折射率: 124.1155 cm^3
• 极化性: 43.45917 Å^3
• 极化表面积: 73.22 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: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -7.2
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5