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

• ChemBase编号: 445983
• 分子式: C26H23FN4O2
• 平均质量: 442.4848232
• 单一同位素质量: 442.18050422
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)NCC2Oc3c(cc(cc3c3cnccc3)F)C2)ccc1
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1cccnc1)CNC(=O)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C26H23FN4O2/c1-16-9-17(2)31(30-16)22-7-3-5-18(11-22)26(32)29-15-23-12-20-10-21(27)13-24(25(20)33-23)19-6-4-8-28-14-19/h3-11,13-14,23H,12,15H2,1-2H3,(H,29,32)
• InChIKey: IVJXIOPMNNGZFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.145229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7374647
• LogD (pH = 7.4): 3.7797015
• Log P: 3.7802722
• 摩尔折射率: 124.8637 cm^3
• 极化性: 48.52737 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: -8.02
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5