[(1-ethyl-1H-pyrazol-4-yl)methyl][(4-methoxy-2,3-dimethylphenyl)methyl]methylamine

• ChemBase编号: 703152
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: c1(cn(nc1)CC)CN(Cc1c(c(c(cc1)OC)C)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C17H25N3O/c1-6-20-11-15(9-18-20)10-19(4)12-16-7-8-17(21-5)14(3)13(16)2/h7-9,11H,6,10,12H2,1-5H3
• InChIKey: PQZDIPVSMWOLJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl][(4-methoxy-2,3-dimethylphenyl)methyl]methylamine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl][(4-methoxy-2,3-dimethylphenyl)methyl]methylamine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-(4-methoxy-2,3-dimethylbenzyl)-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8671762
• LogD (pH = 7.4): 2.6260345
• Log P: 3.2929552
• 摩尔折射率: 99.4109 cm^3
• 极化性: 33.433693 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.16
• LOG S: -2.99
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6