2-(3-chlorophenoxy)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 420915
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: c1(cn(nc1)C)CN(C(=O)COc1cc(Cl)ccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)COc1cccc(c1)Cl)Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-13(2)9-21(11-14-8-19-20(3)10-14)17(22)12-23-16-6-4-5-15(18)7-16/h4-8,10,13H,9,11-12H2,1-3H3
• InChIKey: BGTCQAWFKKTXJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenoxy)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-(3-chlorophenoxy)-N-(2-methylpropyl)-N-[(1-methylpyrazol-4-yl)methyl]acetamide
• 别名: 2-(3-chlorophenoxy)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 16.539755
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9345682
• LogD (pH = 7.4): 2.9346473
• Log P: 2.9346485
• 摩尔折射率: 102.2864 cm^3
• 极化性: 35.145874 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.38
• LOG S: -4.54
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7