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

• ChemBase编号: 496263
• 分子式: C19H18ClN3O
• 平均质量: 339.81872
• 单一同位素质量: 339.11383989
• SMILES: n1(nccc1)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)C)cc1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H18ClN3O/c1-22(19(24)13-15-3-7-17(20)8-4-15)14-16-5-9-18(10-6-16)23-12-2-11-21-23/h2-12H,13-14H2,1H3
• InChIKey: TZRFLDVJSCCWBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.46
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 0
• Log P: 3.26

JChem

• 摩尔折射率: 96.7603 cm^3
• 极化性: 37.429382 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6656828
• LogD (pH = 7.4): 3.6657393
• Log P: 3.66574