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

• ChemBase编号: 520000
• 分子式: C14H20N4
• 平均质量: 244.3354
• 单一同位素质量: 244.16879666
• SMILES: c1(cn(nc1)CC)CN(CCc1ncccc1)C
• Canonical SMILES: CCn1ncc(c1)CN(CCc1ccccn1)C
• InChI: InChI=1S/C14H20N4/c1-3-18-12-13(10-16-18)11-17(2)9-7-14-6-4-5-8-15-14/h4-6,8,10,12H,3,7,9,11H2,1-2H3
• InChIKey: OAEVRBSSOFVNDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](methyl)[2-(pyridin-2-yl)ethyl]amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-pyridin-2-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1431941
• LogD (pH = 7.4): 0.6378103
• Log P: 1.5245959
• 摩尔折射率: 84.8856 cm^3
• 极化性: 28.253134 Å^3
• 极化表面积: 33.95 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: 1.07
• LOG S: 0.41
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6