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

• ChemBase编号: 840089
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)C(c1cc(Cl)ccc1)O
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N(Cc1ccc(cc1)n1cccn1)C)O
• InChI: InChI=1S/C19H18ClN3O2/c1-22(19(25)18(24)15-4-2-5-16(20)12-15)13-14-6-8-17(9-7-14)23-11-3-10-21-23/h2-12,18,24H,13H2,1H3
• InChIKey: QXIIKQUGZORJTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.368173
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9505243
• LogD (pH = 7.4): 2.950576
• Log P: 2.9505816
• 摩尔折射率: 98.0985 cm^3
• 极化性: 38.043915 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: 2.78
• LOG S: -4.17
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5