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

• ChemBase编号: 656421
• 分子式: C16H26ClN5
• 平均质量: 323.86414
• 单一同位素质量: 323.18767354
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CCCCc1[nH]c(c(n1)CN(CCc1c(C)n[nH]c1C)C)Cl
• InChI: InChI=1S/C16H26ClN5/c1-5-6-7-15-18-14(16(17)19-15)10-22(4)9-8-13-11(2)20-21-12(13)3/h5-10H2,1-4H3,(H,18,19)(H,20,21)
• InChIKey: FFXOCJHQPSJTMV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.318399
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2666023
• LogD (pH = 7.4): 2.4644134
• Log P: 2.5576875
• 摩尔折射率: 92.905 cm^3
• 极化性: 35.071396 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: 3.48
• LOG S: -3.53
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 8