[(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine

• ChemBase编号: 340276
• 分子式: C18H27N3
• 平均质量: 285.42708
• 单一同位素质量: 285.22049788
• SMILES: c1(n(nc(c1)C)C)CN(Cc1c(C)cccc1)CC(C)C
• Canonical SMILES: CC(CN(Cc1cc(nn1C)C)Cc1ccccc1C)C
• InChI: InChI=1S/C18H27N3/c1-14(2)11-21(12-17-9-7-6-8-15(17)3)13-18-10-16(4)19-20(18)5/h6-10,14H,11-13H2,1-5H3
• InChIKey: FGIUWIWHYHWFSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl][(2-methylphenyl)methyl](2-methylpropyl)amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-methyl-N-(2-methylbenzyl)propan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.9765853
• LogD (pH = 7.4): 2.722662
• Log P: 3.8760717
• 摩尔折射率: 101.3711 cm^3
• 极化性: 34.628498 Å^3
• 极化表面积: 21.06 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: 2
• 质子供体: 0
• Log P: 4.03
• LOG S: -3.72
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6