ethyl(oxan-4-ylmethyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 618445
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: n1(ncc(c1)CN(CC1CCOCC1)CC)C(C)C
• Canonical SMILES: CCN(Cc1cnn(c1)C(C)C)CC1CCOCC1
• InChI: InChI=1S/C15H27N3O/c1-4-17(10-14-5-7-19-8-6-14)11-15-9-16-18(12-15)13(2)3/h9,12-14H,4-8,10-11H2,1-3H3
• InChIKey: MAGGCUXWKBGIRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(oxan-4-ylmethyl){[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: ethyl[(1-isopropylpyrazol-4-yl)methyl](oxan-4-ylmethyl)amine
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N-(tetrahydro-2H-pyran-4-ylmethyl)ethanamine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4150927
• LogD (pH = 7.4): 0.04159852
• Log P: 1.8944805
• 摩尔折射率: 90.7136 cm^3
• 极化性: 30.640373 Å^3
• 极化表面积: 30.29 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 1.77
• LOG S: -1.64
• 极化表面积: 30.29 Å^2