[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(3-phenylpropyl)amine

• ChemBase编号: 722944
• 分子式: C16H23N3
• 平均质量: 257.37392
• 单一同位素质量: 257.18919775
• SMILES: c1(c(n(nc1)C)C)CN(CCCc1ccccc1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)CCCc1ccccc1
• InChI: InChI=1S/C16H23N3/c1-14-16(12-17-19(14)3)13-18(2)11-7-10-15-8-5-4-6-9-15/h4-6,8-9,12H,7,10-11,13H2,1-3H3
• InChIKey: HFUBDLIUTZOCOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)(3-phenylpropyl)amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl)(3-phenylpropyl)amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-phenylpropan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.07116363
• LogD (pH = 7.4): 1.6129551
• Log P: 2.999767
• 摩尔折射率: 92.6224 cm^3
• 极化性: 30.940504 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: 2.79
• LOG S: -2.45
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 6