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

• ChemBase编号: 342105
• 分子式: C26H23FN4O2
• 平均质量: 442.4848232
• 单一同位素质量: 442.18050422
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCC2Oc3c(c(ccc3c3ccncc3)F)C2)cc1
• Canonical SMILES: Cc1cc(n(n1)c1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1ccncc1)C
• InChI: InChI=1S/C26H23FN4O2/c1-16-13-17(2)31(30-16)20-5-3-19(4-6-20)26(32)29-15-21-14-23-24(27)8-7-22(25(23)33-21)18-9-11-28-12-10-18/h3-13,21H,14-15H2,1-2H3,(H,29,32)
• InChIKey: OBUNHAGNESQHHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.376476
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7208874
• LogD (pH = 7.4): 3.7794611
• Log P: 3.7802722
• 摩尔折射率: 124.8637 cm^3
• 极化性: 48.522358 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 4.74
• LOG S: -8.07
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5