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

• ChemBase编号: 649698
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1c(cc([nH]1)CN(Cc1nc([nH]c1)CCCC)C)c1ccccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H25N5/c1-3-4-10-19-20-12-17(21-19)14-24(2)13-16-11-18(23-22-16)15-8-6-5-7-9-15/h5-9,11-12H,3-4,10,13-14H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: IUUSFNOVCKRGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-butyl-1H-imidazol-4-yl)methyl](methyl)[(3-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC传统名: [(2-butyl-1H-imidazol-4-yl)methyl](methyl)[(5-phenyl-2H-pyrazol-3-yl)methyl]amine
• 别名: 1-(2-butyl-1H-imidazol-4-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.227774
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1613994
• LogD (pH = 7.4): 3.465467
• Log P: 3.5721164
• 摩尔折射率: 98.2446 cm^3
• 极化性: 38.880352 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -2.99
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 8