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

• ChemBase编号: 823429
• 分子式: C25H26FN3O3
• 平均质量: 435.4906432
• 单一同位素质量: 435.19581993
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1Oc2c(c3cc(C(=O)C)ccc3F)cc(cc2C1)C
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1Cc2c(O1)c(cc(c2)C)c1cc(ccc1F)C(=O)C)C
• InChI: InChI=1S/C25H26FN3O3/c1-5-29-23(10-15(3)28-29)25(31)27-13-19-11-18-8-14(2)9-21(24(18)32-19)20-12-17(16(4)30)6-7-22(20)26/h6-10,12,19H,5,11,13H2,1-4H3,(H,27,31)
• InChIKey: ZXMXCNHWBFLZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-ethyl-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-ethyl-5-methylpyrazole-3-carboxamide
• 别名: N-{[7-(5-acetyl-2-fluorophenyl)-5-methyl-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: 14.396815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4881864
• LogD (pH = 7.4): 3.4883013
• Log P: 3.488303
• 摩尔折射率: 132.4827 cm^3
• 极化性: 46.506897 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: 4.49
• LOG S: -7.64
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 5