N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 821903
• 分子式: C21H19F2N3O2
• 平均质量: 383.3912664
• 单一同位素质量: 383.1445333
• SMILES: c1(n(ncc1)C)C(=O)NCC1Oc2c(c3cc(c(cc3)F)C)cc(cc2C1)F
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(c(c1)C)F)CNC(=O)c1ccnn1C
• InChI: InChI=1S/C21H19F2N3O2/c1-12-7-13(3-4-18(12)23)17-10-15(22)8-14-9-16(28-20(14)17)11-24-21(27)19-5-6-25-26(19)2/h3-8,10,16H,9,11H2,1-2H3,(H,24,27)
• InChIKey: MGPUANBJIBBZFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylpyrazole-3-carboxamide
• 别名: N-{[5-fluoro-7-(4-fluoro-3-methylphenyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.411717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5851638
• LogD (pH = 7.4): 3.5851789
• Log P: 3.585179
• 摩尔折射率: 112.9562 cm^3
• 极化性: 38.84841 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.41
• LOG S: -7.04
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4