2-fluoro-N-(1-{[(2-hydroxy-2-phenylethyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 321082
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: n1(ncc(c1)NC(=O)c1c(F)cccc1)CC(=O)N(CC(c1ccccc1)O)C
• Canonical SMILES: O=C(N(CC(c1ccccc1)O)C)Cn1ncc(c1)NC(=O)c1ccccc1F
• InChI: InChI=1S/C21H21FN4O3/c1-25(13-19(27)15-7-3-2-4-8-15)20(28)14-26-12-16(11-23-26)24-21(29)17-9-5-6-10-18(17)22/h2-12,19,27H,13-14H2,1H3,(H,24,29)
• InChIKey: WJYJCETVGQMQIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoro-N-(1-{[(2-hydroxy-2-phenylethyl)(methyl)carbamoyl]methyl}-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 2-fluoro-N-(1-{[(2-hydroxy-2-phenylethyl)(methyl)carbamoyl]methyl}pyrazol-4-yl)benzamide
• 别名: 2-fluoro-N-(1-{2-[(2-hydroxy-2-phenylethyl)(methyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.013995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8482066
• LogD (pH = 7.4): 1.8482224
• Log P: 1.8482236
• 摩尔折射率: 118.9866 cm^3
• 极化性: 40.0711 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.83
• LOG S: -4.47
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7