[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine

• ChemBase编号: 858244
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1(c(n(nc1C)CC)C)CN(CCc1ccncc1)C
• Canonical SMILES: CCn1nc(c(c1C)CN(CCc1ccncc1)C)C
• InChI: InChI=1S/C16H24N4/c1-5-20-14(3)16(13(2)18-20)12-19(4)11-8-15-6-9-17-10-7-15/h6-7,9-10H,5,8,11-12H2,1-4H3
• InChIKey: BJCQOGRVBSGXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)[2-(pyridin-4-yl)ethyl]amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-pyridin-4-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3069416
• LogD (pH = 7.4): 0.5959294
• Log P: 1.825704
• 摩尔折射率: 95.2046 cm^3
• 极化性: 31.778242 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: 1.99
• LOG S: -0.58
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6