dimethyl({2-[4-(5-methyl-1H-pyrazole-3-carbonyl)morpholin-2-yl]ethyl})amine

• ChemBase编号: 618133
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: c1(n[nH]c(c1)C)C(=O)N1CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1n[nH]c(c1)C)C
• InChI: InChI=1S/C13H22N4O2/c1-10-8-12(15-14-10)13(18)17-6-7-19-11(9-17)4-5-16(2)3/h8,11H,4-7,9H2,1-3H3,(H,14,15)
• InChIKey: PGHBZDQSFINQOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -3.1810615
• LogD (pH = 7.4): -1.6540921
• Log P: -0.026662318
• 摩尔折射率: 75.0241 cm^3
• 极化性: 27.989683 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.89098
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 0.24
• LOG S: -1.2
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4