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

• ChemBase编号: 323001
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: n1(nccc1)c1ccc(CN(C(=O)Cc2cc(O)ccc2)C)cc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H19N3O2/c1-21(19(24)13-16-4-2-5-18(23)12-16)14-15-6-8-17(9-7-15)22-11-3-10-20-22/h2-12,23H,13-14H2,1H3
• InChIKey: MOCGNDFBXODTON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.758023
• LogD (pH = 7.4): 2.754192
• Log P: 2.7581298
• 摩尔折射率: 93.9364 cm^3
• 极化性: 36.177357 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
• Acid pKa: 9.438061
• 质子受体: 3

Provided by Chembridge

• 质子供体: 1
• Log P: 1.93
• LOG S: -2.61
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3