ethyl(2-methoxyethyl){[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl}amine

• ChemBase编号: 752273
• 分子式: C14H27N3O
• 平均质量: 253.38368
• 单一同位素质量: 253.2154125
• SMILES: c1(n(nc(c1)CC(C)C)C)CN(CCOC)CC
• Canonical SMILES: COCCN(Cc1cc(nn1C)CC(C)C)CC
• InChI: InChI=1S/C14H27N3O/c1-6-17(7-8-18-5)11-14-10-13(9-12(2)3)15-16(14)4/h10,12H,6-9,11H2,1-5H3
• InChIKey: OEBCJXPNKPJXPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(2-methoxyethyl){[1-methyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl}amine
• IUPAC传统名: ethyl(2-methoxyethyl){[2-methyl-5-(2-methylpropyl)pyrazol-3-yl]methyl}amine
• 别名: N-ethyl-N-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)methyl]-2-methoxyethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.014576695
• LogD (pH = 7.4): 1.6813357
• Log P: 2.13583
• 摩尔折射率: 87.5417 cm^3
• 极化性: 29.44802 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.45
• LOG S: -1.45
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5