[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine

• ChemBase编号: 420868
• 分子式: C17H24ClN3O
• 平均质量: 321.84496
• 单一同位素质量: 321.16079008
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1ccc(cc1)C)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1Cl)C)Cc1ccc(cc1)C
• InChI: InChI=1S/C17H24ClN3O/c1-13-5-7-15(8-6-13)11-21(9-10-22-4)12-16-14(2)19-20(3)17(16)18/h5-8H,9-12H2,1-4H3
• InChIKey: QYFJVVJVCRJRSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)[(4-methylphenyl)methyl]amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-(4-methylbenzyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6315215
• LogD (pH = 7.4): 2.8791676
• Log P: 2.9838471
• 摩尔折射率: 103.5988 cm^3
• 极化性: 35.33926 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: 3.56
• LOG S: -3.58
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7