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

• ChemBase编号: 320209
• 分子式: C21H22FN5O3
• 平均质量: 411.4294832
• 单一同位素质量: 411.17066781
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCC1Oc2c(c3nnc(cc3)OC)cc(cc2C1)F
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(nn1)OC)C
• InChI: InChI=1S/C21H22FN5O3/c1-4-14-10-18(27(2)26-14)21(28)23-11-15-8-12-7-13(22)9-16(20(12)30-15)17-5-6-19(29-3)25-24-17/h5-7,9-10,15H,4,8,11H2,1-3H3,(H,23,28)
• InChIKey: ASLATDQYQOCGHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410562
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3860571
• LogD (pH = 7.4): 2.386155
• Log P: 2.386156
• 摩尔折射率: 121.0281 cm^3
• 极化性: 41.79282 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: -6.2
• 极化表面积: 91.16 Å^2
• 可自由旋转的化学键: 4