4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 416948
• 分子式: C28H28FN5O2
• 平均质量: 485.5526232
• 单一同位素质量: 485.22270338
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3F)C2)cc1
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CC(Oc2c(c1)F)CNC(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C28H28FN5O2/c1-16-9-18(3)34(33-16)15-20-5-7-21(8-6-20)28(35)31-14-24-11-23-10-22(12-25(29)27(23)36-24)26-19(4)30-13-17(2)32-26/h5-10,12-13,24H,11,14-15H2,1-4H3,(H,31,35)
• InChIKey: CHLJNCZGOPOFTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethylpyrazol-1-yl)methyl]benzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.0252075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2749069
• LogD (pH = 7.4): 3.27767
• Log P: 3.2777052
• 摩尔折射率: 146.6721 cm^3
• 极化性: 52.24543 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 4.0
• LOG S: -8.99
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6