[(1,5-dimethyl-1H-pyrazol-4-yl)methyl][3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]methylamine

• ChemBase编号: 724332
• 分子式: C15H25N5
• 平均质量: 275.3925
• 单一同位素质量: 275.21099583
• SMILES: c1(c(n(nc1)C)C)CN(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H25N5/c1-11-15(12(2)18-17-11)7-6-8-19(4)10-14-9-16-20(5)13(14)3/h9H,6-8,10H2,1-5H3,(H,17,18)
• InChIKey: NFBGQLRQWIDHAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.410479
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3746712
• LogD (pH = 7.4): 0.3410941
• Log P: 1.6348825
• 摩尔折射率: 96.051 cm^3
• 极化性: 31.237965 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 2.07
• LOG S: -1.97
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6