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

• ChemBase编号: 791930
• 分子式: C19H18ClN3O2
• 平均质量: 355.81812
• 单一同位素质量: 355.10875451
• SMILES: n1(ncc(c1)CN(C(=O)C(c1cc(Cl)ccc1)O)C)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(C(=O)N(Cc1cnn(c1)c1ccccc1)C)O
• InChI: InChI=1S/C19H18ClN3O2/c1-22(19(25)18(24)15-6-5-7-16(20)10-15)12-14-11-21-23(13-14)17-8-3-2-4-9-17/h2-11,13,18,24H,12H2,1H3
• InChIKey: WRBODAHXYGFPJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.368143
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.95055
• LogD (pH = 7.4): 2.9505763
• Log P: 2.9505816
• 摩尔折射率: 98.0985 cm^3
• 极化性: 38.044468 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