[(2-butyl-1H-imidazol-4-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 847754
• 分子式: C17H29N5
• 平均质量: 303.44566
• 单一同位素质量: 303.24229595
• SMILES: n1c(c[nH]c1CCCC)CN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C17H29N5/c1-5-6-7-17-18-9-16(20-17)13-22(10-14(2)3)12-15-8-19-21(4)11-15/h8-9,11,14H,5-7,10,12-13H2,1-4H3,(H,18,20)
• InChIKey: QSAYNFFZHLUBBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl][(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl](2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(2-butyl-1H-imidazol-4-yl)methyl]-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• Acid pKa: 13.286489
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1208103
• LogD (pH = 7.4): 2.6387956
• Log P: 2.9870188
• 摩尔折射率: 102.5631 cm^3
• 极化性: 35.167744 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -2.97
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 9