N-(6-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 504561
• 分子式: C19H15FN4O3
• 平均质量: 366.3458032
• 单一同位素质量: 366.11281858
• SMILES: c1(n[nH]c(c1)COc1ccccc1)C(=O)NC1C(=O)Nc2c1ccc(c2)F
• Canonical SMILES: O=C1Nc2c(C1NC(=O)c1n[nH]c(c1)COc1ccccc1)ccc(c2)F
• InChI: InChI=1S/C19H15FN4O3/c20-11-6-7-14-15(8-11)21-19(26)17(14)22-18(25)16-9-12(23-24-16)10-27-13-4-2-1-3-5-13/h1-9,17H,10H2,(H,21,26)(H,22,25)(H,23,24)
• InChIKey: PHHRSNLXEXJVFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(6-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(6-fluoro-2-oxo-2,3-dihydro-1H-indol-3-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.084411
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2424588
• LogD (pH = 7.4): 2.2339158
• Log P: 2.2425702
• 摩尔折射率: 97.18 cm^3
• 极化性: 35.56661 Å^3
• 极化表面积: 96.11 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: 4
• 质子供体: 3
• Log P: 1.25
• LOG S: -2.94
• 极化表面积: 96.11 Å^2
• 可自由旋转的化学键: 5