[(2,2-dimethyloxan-4-yl)methyl](methyl)[2-(1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 387177
• 分子式: C14H25N3O
• 平均质量: 251.3678
• 单一同位素质量: 251.19976244
• SMILES: n1[nH]cc(c1)CCN(CC1CC(OCC1)(C)C)C
• Canonical SMILES: CN(CC1CCOC(C1)(C)C)CCc1c[nH]nc1
• InChI: InChI=1S/C14H25N3O/c1-14(2)8-12(5-7-18-14)11-17(3)6-4-13-9-15-16-10-13/h9-10,12H,4-8,11H2,1-3H3,(H,15,16)
• InChIKey: GJAGEUWMNZHCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,2-dimethyloxan-4-yl)methyl](methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(2,2-dimethyloxan-4-yl)methyl](methyl)[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-N-methyl-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.517699
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8094633
• LogD (pH = 7.4): -0.7322985
• Log P: 1.6264263
• 摩尔折射率: 75.3936 cm^3
• 极化性: 28.803959 Å^3
• 极化表面积: 41.15 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: 1.27
• LOG S: -2.15
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5