[(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[1-(pyridin-2-yl)propyl]amine

• ChemBase编号: 588465
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: c1(c(n(nc1)C)C)CN(C(c1ncccc1)CC)C
• Canonical SMILES: CCC(N(Cc1cnn(c1C)C)C)c1ccccn1
• InChI: InChI=1S/C15H22N4/c1-5-15(14-8-6-7-9-16-14)18(3)11-13-10-17-19(4)12(13)2/h6-10,15H,5,11H2,1-4H3
• InChIKey: IPYJICMZFQXSMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[1-(pyridin-2-yl)propyl]amine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl](methyl)[1-(pyridin-2-yl)propyl]amine
• 别名: N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-pyridin-2-ylpropan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.54148924
• LogD (pH = 7.4): 2.0176468
• Log P: 2.2216232
• 摩尔折射率: 89.6052 cm^3
• 极化性: 30.092821 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.64
• LOG S: -0.18
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5