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

• ChemBase编号: 310379
• 分子式: C7H13N3
• 平均质量: 139.19822
• 单一同位素质量: 139.11094743
• SMILES: c1(c([nH]nc1C)C)CNC
• Canonical SMILES: CNCc1c(C)n[nH]c1C
• InChI: InChI=1S/C7H13N3/c1-5-7(4-8-3)6(2)10-9-5/h8H,4H2,1-3H3,(H,9,10)
• InChIKey: FGGCEAQMRNSHCC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 919347-92-5
• MDL号: MFCD08059259

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.9360552
• LogD (pH = 7.4): -1.5883708
• Log P: 0.16671012
• 摩尔折射率: 42.7346 cm^3
• 极化性: 15.863723 Å^3
• 极化表面积: 40.71 Å^2