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

• ChemBase编号: 382878
• 分子式: C23H19FN4O2
• 平均质量: 402.4209632
• 单一同位素质量: 402.14920409
• SMILES: c1(nn(cc1)C)C(=O)NCC1Oc2c(cc(c3cc4c(nc3)cccc4)cc2F)C1
• Canonical SMILES: Cn1ccc(n1)C(=O)NCC1Cc2c(O1)c(F)cc(c2)c1cnc2c(c1)cccc2
• InChI: InChI=1S/C23H19FN4O2/c1-28-7-6-21(27-28)23(29)26-13-18-10-16-9-15(11-19(24)22(16)30-18)17-8-14-4-2-3-5-20(14)25-12-17/h2-9,11-12,18H,10,13H2,1H3,(H,26,29)
• InChIKey: QYCLZXXJIVSUMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.150852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.53836
• LogD (pH = 7.4): 3.5523777
• Log P: 3.5525596
• 摩尔折射率: 121.3704 cm^3
• 极化性: 44.00984 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.68
• LOG S: -6.99
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4