N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-ethyl-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 319052
• 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)ccc(c2C1)F
• Canonical SMILES: CCc1cc(n(n1)C)C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C
• InChI: InChI=1S/C22H24FN5O2/c1-5-14-8-19(28(4)27-14)22(29)25-11-15-9-17-18(23)7-6-16(21(17)30-15)20-13(3)24-10-12(2)26-20/h6-8,10,15H,5,9,11H2,1-4H3,(H,25,29)
• InChIKey: CXRPMVHXNPWRGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-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)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-ethyl-2-methylpyrazole-3-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-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): 1.9740921
• LogD (pH = 7.4): 1.9742062
• Log P: 1.9742076
• 摩尔折射率: 121.4142 cm^3
• 极化性: 42.761856 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: -6.89
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 4