[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)(oxolan-3-ylmethyl)amine

• ChemBase编号: 614466
• 分子式: C16H29N3O2
• 平均质量: 295.42036
• 单一同位素质量: 295.22597718
• SMILES: c1(c(n(nc1C)CC)C)CN(CC1COCC1)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)CC1CCOC1
• InChI: InChI=1S/C16H29N3O2/c1-5-19-14(3)16(13(2)17-19)11-18(7-9-20-4)10-15-6-8-21-12-15/h15H,5-12H2,1-4H3
• InChIKey: BRDJJYCKKGDPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)(oxolan-3-ylmethyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)(oxolan-3-ylmethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-(tetrahydrofuran-3-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0290966
• LogD (pH = 7.4): -0.32582495
• Log P: 1.0020415
• 摩尔折射率: 97.6311 cm^3
• 极化性: 33.015297 Å^3
• 极化表面积: 39.52 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: 0.99
• LOG S: -1.19
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 8