[(1,3-dimethyl-1H-pyrazol-5-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 684631
• 分子式: C16H24N4
• 平均质量: 272.38856
• 单一同位素质量: 272.20009679
• SMILES: c1(n(nc(c1)C)C)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1cc(nn1C)C)C)C
• InChI: InChI=1S/C16H24N4/c1-12-6-7-17-15(8-12)10-14(3)19(4)11-16-9-13(2)18-20(16)5/h6-9,14H,10-11H2,1-5H3
• InChIKey: VDZAZSAWVJCGOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: [(2,5-dimethylpyrazol-3-yl)methyl](methyl)[1-(4-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-N-methyl-1-(4-methylpyridin-2-yl)propan-2-amine

理论计算性质

Provided by Chembridge

• Log P: 1.77
• LOG S: -0.39
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 94.066 cm^3
• 极化性: 31.781376 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.46491835
• LogD (pH = 7.4): 1.3440992
• Log P: 2.1491556