(2,2-dimethylpropyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 424654
• 分子式: C17H25N3
• 平均质量: 271.4005
• 单一同位素质量: 271.20484782
• SMILES: n1(c(c(cn1)C(NCC(C)(C)C)C)C)c1ccccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NCC(C)(C)C
• InChI: InChI=1S/C17H25N3/c1-13(18-12-17(3,4)5)16-11-19-20(14(16)2)15-9-7-6-8-10-15/h6-11,13,18H,12H2,1-5H3
• InChIKey: GMFRTEGRTFLEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,2-dimethylpropyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: (2,2-dimethylpropyl)[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: (2,2-dimethylpropyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6846495
• LogD (pH = 7.4): 1.7888159
• Log P: 3.8558536
• 摩尔折射率: 85.3785 cm^3
• 极化性: 33.652122 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.95
• LOG S: -4.09
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5