2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[7-(3,6-dimethylpyrazin-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}acetamide

• ChemBase编号: 858059
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: n1(nc(cc1C)C)CC(=O)NCC1Oc2c(c3nc(cnc3C)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1nc(C)cnc1C)CNC(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H24FN5O2/c1-12-5-14(3)28(27-12)11-20(29)25-10-18-7-16-6-17(23)8-19(22(16)30-18)21-15(4)24-9-13(2)26-21/h5-6,8-9,18H,7,10-11H2,1-4H3,(H,25,29)
• InChIKey: KLPMVSAAWUISNW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.315155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3710984
• LogD (pH = 7.4): 1.3736004
• Log P: 1.3736324
• 摩尔折射率: 120.8879 cm^3
• 极化性: 42.97161 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: 2.83
• LOG S: -6.31
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 5