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

• ChemBase编号: 361730
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: c1(n(nc(c1)CC)C)C(=O)NCC1Oc2c(c3nc(cnc3C)C)cc(cc2C1)F
• Canonical SMILES: CCc1nn(c(c1)C(=O)NCC1Cc2c(O1)c(cc(c2)F)c1nc(C)cnc1C)C
• InChI: InChI=1S/C22H24FN5O2/c1-5-16-9-19(28(4)27-16)22(29)25-11-17-7-14-6-15(23)8-18(21(14)30-17)20-13(3)24-10-12(2)26-20/h6,8-10,17H,5,7,11H2,1-4H3,(H,25,29)
• InChIKey: SPMKRJXCBGFIBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.410562
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9740938
• LogD (pH = 7.4): 1.9742062
• Log P: 1.9742076
• 摩尔折射率: 121.4142 cm^3
• 极化性: 42.764668 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -6.92
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4