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

• ChemBase编号: 403128
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(c(c(n[nH]1)CC)C)CN(CCN1CCOCC1)C
• Canonical SMILES: CCc1n[nH]c(c1C)CN(CCN1CCOCC1)C
• InChI: InChI=1S/C14H26N4O/c1-4-13-12(2)14(16-15-13)11-17(3)5-6-18-7-9-19-10-8-18/h4-11H2,1-3H3,(H,15,16)
• InChIKey: BNIUPYVEPZIJTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl](methyl)[2-(morpholin-4-yl)ethyl]amine
• IUPAC传统名: [(5-ethyl-4-methyl-2H-pyrazol-3-yl)methyl](methyl)[2-(morpholin-4-yl)ethyl]amine
• 别名: N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-N-methyl-2-(4-morpholinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.8431015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0514976
• LogD (pH = 7.4): 0.697456
• Log P: 1.2842991
• 摩尔折射率: 79.5188 cm^3
• 极化性: 30.247835 Å^3
• 极化表面积: 44.39 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: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -0.47
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5