1-ethyl-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 328676
• 分子式: C21H22FN5O3
• 平均质量: 411.4294832
• 单一同位素质量: 411.17066781
• SMILES: c1(n(nc(c1)C)CC)C(=O)NCC1Oc2c(c3nnc(cc3)OC)cc(cc2C1)F
• Canonical SMILES: COc1ccc(nn1)c1cc(F)cc2c1OC(C2)CNC(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C21H22FN5O3/c1-4-27-18(7-12(2)26-27)21(28)23-11-15-9-13-8-14(22)10-16(20(13)30-15)17-5-6-19(29-3)25-24-17/h5-8,10,15H,4,9,11H2,1-3H3,(H,23,28)
• InChIKey: ACACVRPSIIKERO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-ethyl-N-{[5-fluoro-7-(6-methoxypyridazin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylpyrazole-3-carboxamide
• 别名: 1-ethyl-N-{[5-fluoro-7-(6-methoxy-3-pyridazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.405629
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0423102
• LogD (pH = 7.4): 2.0424266
• Log P: 2.0424283
• 摩尔折射率: 121.1498 cm^3
• 极化性: 41.793007 Å^3
• 极化表面积: 91.16 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: 7
• 质子供体: 1
• Log P: 2.62
• LOG S: -6.12
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4