2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 738912
• 分子式: C19H18FN3O2
• 平均质量: 339.3635232
• 单一同位素质量: 339.13830505
• SMILES: n1(nccc1)c1ccc(CN(C(=O)Cc2cc(c(cc2)O)F)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H18FN3O2/c1-22(19(25)12-15-5-8-18(24)17(20)11-15)13-14-3-6-16(7-4-14)23-10-2-9-21-23/h2-11,24H,12-13H2,1H3
• InChIKey: OTRNMBIXPJCWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3-fluoro-4-hydroxyphenyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.406905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.900241
• LogD (pH = 7.4): 2.860382
• Log P: 2.900832
• 摩尔折射率: 94.1528 cm^3
• 极化性: 35.82556 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.94
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5