[(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(oxolan-3-ylmethyl)amine

• ChemBase编号: 318720
• 分子式: C15H27N3O
• 平均质量: 265.39438
• 单一同位素质量: 265.2154125
• SMILES: c1(cn(nc1)CC)CN(CC1COCC1)CC(C)C
• Canonical SMILES: CCn1ncc(c1)CN(CC1COCC1)CC(C)C
• InChI: InChI=1S/C15H27N3O/c1-4-18-11-15(7-16-18)10-17(8-13(2)3)9-14-5-6-19-12-14/h7,11,13-14H,4-6,8-10,12H2,1-3H3
• InChIKey: FCJCAWMEZZQPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)(oxolan-3-ylmethyl)amine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl](2-methylpropyl)(oxolan-3-ylmethyl)amine
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-methyl-N-(tetrahydrofuran-3-ylmethyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4455456
• LogD (pH = 7.4): -0.2388015
• Log P: 1.9623886
• 摩尔折射率: 90.5906 cm^3
• 极化性: 30.640533 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.75
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 7