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

• ChemBase编号: 330488
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)NCC1Oc2c(c3nc(cnc3C)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C22H24FN5O2/c1-11(2)18-8-19(28-27-18)22(29)25-10-16-6-14-5-15(23)7-17(21(14)30-16)20-13(4)24-9-12(3)26-20/h5,7-9,11,16H,6,10H2,1-4H3,(H,25,29)(H,27,28)
• InChIKey: QLZNEBZBUHMGCI-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-(propan-2-yl)-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-isopropyl-2H-pyrazole-3-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-isopropyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.749922
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3933733
• LogD (pH = 7.4): 2.3916278
• Log P: 2.393518
• 摩尔折射率: 110.7727 cm^3
• 极化性: 42.84347 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 4.08
• LOG S: -6.88
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4