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

• ChemBase编号: 771345
• 分子式: C15H20ClN3O
• 平均质量: 293.7918
• 单一同位素质量: 293.12948996
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c(cc1)OCC)Cl)C
• Canonical SMILES: CCOc1ccc(cc1Cl)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C15H20ClN3O/c1-4-20-15-6-5-12(7-14(15)16)9-18(2)10-13-8-17-19(3)11-13/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: CLEJFIWQICMRQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.80070037
• LogD (pH = 7.4): 2.4688113
• Log P: 2.8701572
• 摩尔折射率: 94.1333 cm^3
• 极化性: 31.777569 Å^3
• 极化表面积: 30.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -2.72
• 极化表面积: 30.29 Å^2