(4-methoxy-4-methylpentan-2-yl)({[3-(1H-pyrazol-1-yl)phenyl]methyl})amine

• ChemBase编号: 727066
• 分子式: C17H25N3O
• 平均质量: 287.3999
• 单一同位素质量: 287.19976244
• SMILES: n1(nccc1)c1cc(CNC(CC(OC)(C)C)C)ccc1
• Canonical SMILES: COC(CC(NCc1cccc(c1)n1cccn1)C)(C)C
• InChI: InChI=1S/C17H25N3O/c1-14(12-17(2,3)21-4)18-13-15-7-5-8-16(11-15)20-10-6-9-19-20/h5-11,14,18H,12-13H2,1-4H3
• InChIKey: NPGSOPSQPQDCLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methoxy-4-methylpentan-2-yl)({[3-(1H-pyrazol-1-yl)phenyl]methyl})amine
• IUPAC传统名: (4-methoxy-4-methylpentan-2-yl)({[3-(pyrazol-1-yl)phenyl]methyl})amine
• 别名: (3-methoxy-1,3-dimethylbutyl)[3-(1H-pyrazol-1-yl)benzyl]amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4734646
• LogD (pH = 7.4): 0.24989098
• Log P: 2.7441242
• 摩尔折射率: 87.0524 cm^3
• 极化性: 34.38474 Å^3
• 极化表面积: 39.08 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: 1
• Log P: 2.93
• LOG S: -2.79
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 7