3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide

• ChemBase编号: 671313
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(cn(nc1)C)CN(C(=O)c1cc(c2cc(F)ccc2)ccc1)CCO
• Canonical SMILES: OCCN(C(=O)c1cccc(c1)c1cccc(c1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C20H20FN3O2/c1-23-13-15(12-22-23)14-24(8-9-25)20(26)18-6-2-4-16(10-18)17-5-3-7-19(21)11-17/h2-7,10-13,25H,8-9,14H2,1H3
• InChIKey: NVPGEEXZWWAABY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]benzamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(2-hydroxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]benzamide
• 别名: 3'-fluoro-N-(2-hydroxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]biphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.572952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5233164
• LogD (pH = 7.4): 2.5233958
• Log P: 2.5233967
• 摩尔折射率: 110.0907 cm^3
• 极化性: 38.055984 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.91
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6