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

• ChemBase编号: 856834
• 分子式: C23H26FN5O2
• 平均质量: 423.4832432
• 单一同位素质量: 423.20705332
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2F)C1
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1nc(C)cnc1C)C
• InChI: InChI=1S/C23H26FN5O2/c1-12(2)5-17-9-20(29-28-17)23(30)26-11-18-7-16-6-15(8-19(24)22(16)31-18)21-14(4)25-10-13(3)27-21/h6,8-10,12,18H,5,7,11H2,1-4H3,(H,26,30)(H,28,29)
• InChIKey: IDIVYOSVAGFFBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.78029
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5819473
• LogD (pH = 7.4): 2.5803561
• Log P: 2.5821195
• 摩尔折射率: 115.3478 cm^3
• 极化性: 44.67509 Å^3
• 极化表面积: 92.79 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: 5
• 质子供体: 2
• Log P: 4.61
• LOG S: -7.22
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5