ethyl[(3-methyl-1H-pyrazol-5-yl)methyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 548969
• 分子式: C12H21N3O
• 平均质量: 223.31464
• 单一同位素质量: 223.16846231
• SMILES: c1([nH]nc(c1)C)CN(CC1OCCC1)CC
• Canonical SMILES: CCN(Cc1[nH]nc(c1)C)CC1CCCO1
• InChI: InChI=1S/C12H21N3O/c1-3-15(9-12-5-4-6-16-12)8-11-7-10(2)13-14-11/h7,12H,3-6,8-9H2,1-2H3,(H,13,14)
• InChIKey: LKUUNIIQNNIFRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.609142
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1275988
• LogD (pH = 7.4): 0.5754319
• Log P: 1.0455948
• 摩尔折射率: 65.7604 cm^3
• 极化性: 25.115149 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 1.55
• LOG S: -1.15
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5