methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase编号: 307490
• 分子式: C7H14N4
• 平均质量: 154.21286
• 单一同位素质量: 154.12184647
• SMILES: n1(c(nnc1)CNC)C(C)C
• Canonical SMILES: CNCc1nncn1C(C)C
• InChI: InChI=1S/C7H14N4/c1-6(2)11-5-9-10-7(11)4-8-3/h5-6,8H,4H2,1-3H3
• InChIKey: HTBNRMWFFNIJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC传统名: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl)amine
• 别名: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methylmethanamine

登记号

• MDL号: MFCD09063749

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5869014
• LogD (pH = 7.4): -0.91385454
• Log P: -0.47710153
• 摩尔折射率: 45.8681 cm^3
• 极化性: 16.914518 Å^3
• 极化表面积: 42.74 Å^2