N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 767092
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: n1[nH]cc(c1)CCCC(=O)NC(c1cc(c(cc1)O)F)C
• Canonical SMILES: O=C(NC(c1ccc(c(c1)F)O)C)CCCc1c[nH]nc1
• InChI: InChI=1S/C15H18FN3O2/c1-10(12-5-6-14(20)13(16)7-12)19-15(21)4-2-3-11-8-17-18-9-11/h5-10,20H,2-4H2,1H3,(H,17,18)(H,19,21)
• InChIKey: ZMAYJTHKEFHDME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[1-(3-fluoro-4-hydroxyphenyl)ethyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 8.395269
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2005417
• LogD (pH = 7.4): 2.1597366
• Log P: 2.2012336
• 摩尔折射率: 78.2026 cm^3
• 极化性: 29.287676 Å^3
• 极化表面积: 78.01 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: 3
• Log P: 1.3
• LOG S: -1.85
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6