N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 358735
• 分子式: C17H22ClN3O2
• 平均质量: 335.82848
• 单一同位素质量: 335.14005464
• SMILES: n1n(cc(c1)CCC(=O)N(Cc1c(ccc(c1)Cl)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)CCc1cnn(c1)C)C)Cl
• InChI: InChI=1S/C17H22ClN3O2/c1-4-23-16-7-6-15(18)9-14(16)12-20(2)17(22)8-5-13-10-19-21(3)11-13/h6-7,9-11H,4-5,8,12H2,1-3H3
• InChIKey: FEFOYEQXOLKOAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(1-methylpyrazol-4-yl)propanamide
• 别名: N-(5-chloro-2-ethoxybenzyl)-N-methyl-3-(1-methyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6513836
• LogD (pH = 7.4): 2.6514854
• Log P: 2.6514869
• 摩尔折射率: 103.1148 cm^3
• 极化性: 35.135277 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: 2.34
• LOG S: -3.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7