[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine

• ChemBase编号: 403798
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(n(nc(c1)C)C)CN(Cc1occc1)C(C(C)C)C
• Canonical SMILES: CC(C(N(Cc1cc(nn1C)C)Cc1ccco1)C)C
• InChI: InChI=1S/C16H25N3O/c1-12(2)14(4)19(11-16-7-6-8-20-16)10-15-9-13(3)17-18(15)5/h6-9,12,14H,10-11H2,1-5H3
• InChIKey: QZPDQBPKVPTCNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl](furan-2-ylmethyl)(3-methylbutan-2-yl)amine
• 别名: (1,2-dimethylpropyl)[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](2-furylmethyl)amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.33320183
• LogD (pH = 7.4): 2.1014948
• Log P: 2.8394718
• 摩尔折射率: 93.1396 cm^3
• 极化性: 31.528868 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -2.82
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 6