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

• ChemBase编号: 762403
• 分子式: C18H31N5
• 平均质量: 317.47224
• 单一同位素质量: 317.25794602
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nc([nH]c1)CCCC)CC
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1c(C)nn(c1C)CC)CC
• InChI: InChI=1S/C18H31N5/c1-6-9-10-18-19-11-16(20-18)12-22(7-2)13-17-14(4)21-23(8-3)15(17)5/h11H,6-10,12-13H2,1-5H3,(H,19,20)
• InChIKey: JQAWIYZDCBFLKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.286493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2711922
• LogD (pH = 7.4): 2.6000667
• Log P: 2.787263
• 摩尔折射率: 108.0573 cm^3
• 极化性: 36.850193 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: 3.04
• LOG S: -3.1
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 9