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

• ChemBase编号: 462757
• 分子式: C14H26N4O
• 平均质量: 266.38244
• 单一同位素质量: 266.21066147
• SMILES: c1(c(n[nH]c1)C)CN(CC(N1CCOCC1)(C)C)C
• Canonical SMILES: CN(CC(N1CCOCC1)(C)C)Cc1c[nH]nc1C
• InChI: InChI=1S/C14H26N4O/c1-12-13(9-15-16-12)10-17(4)11-14(2,3)18-5-7-19-8-6-18/h9H,5-8,10-11H2,1-4H3,(H,15,16)
• InChIKey: JCIJRVAQACVGBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(3-methyl-1H-pyrazol-4-yl)methyl][2-methyl-2-(morpholin-4-yl)propyl]amine
• IUPAC传统名: methyl[(3-methyl-1H-pyrazol-4-yl)methyl][2-methyl-2-(morpholin-4-yl)propyl]amine
• 别名: N,2-dimethyl-N-[(3-methyl-1H-pyrazol-4-yl)methyl]-2-morpholin-4-ylpropan-1-amine

理论计算性质

JChem

• Acid pKa: 14.941928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2539377
• LogD (pH = 7.4): -0.5454029
• Log P: 0.8474925
• 摩尔折射率: 79.0302 cm^3
• 极化性: 30.32503 Å^3
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -0.76
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 5