[(3-chloro-4-ethoxyphenyl)methyl](methyl)[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 844125
• 分子式: C16H22ClN3O
• 平均质量: 307.81838
• 单一同位素质量: 307.14514002
• SMILES: n1n(cc(c1)CCN(Cc1cc(c(cc1)OCC)Cl)C)C
• Canonical SMILES: CCOc1ccc(cc1Cl)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C16H22ClN3O/c1-4-21-16-6-5-13(9-15(16)17)11-19(2)8-7-14-10-18-20(3)12-14/h5-6,9-10,12H,4,7-8,11H2,1-3H3
• InChIKey: KGZYETHEAOTPMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.033854857
• LogD (pH = 7.4): 1.6866179
• Log P: 3.1588182
• 摩尔折射率: 98.8883 cm^3
• 极化性: 33.543655 Å^3
• 极化表面积: 30.29 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: 3.02
• LOG S: -3.02
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7