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

• ChemBase编号: 571977
• 分子式: C19H29N3O
• 平均质量: 315.45306
• 单一同位素质量: 315.23106256
• SMILES: c1(c(n(nc1C)CC)C)CN(CCc1ccccc1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)CCc1ccccc1
• InChI: InChI=1S/C19H29N3O/c1-5-22-17(3)19(16(2)20-22)15-21(13-14-23-4)12-11-18-9-7-6-8-10-18/h6-10H,5,11-15H2,1-4H3
• InChIKey: OUALWAJDKDSKDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.054167617
• LogD (pH = 7.4): 1.7891808
• Log P: 2.9964008
• 摩尔折射率: 108.405 cm^3
• 极化性: 37.058838 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.28
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9