{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 757743
• 分子式: C16H25N5
• 平均质量: 287.4032
• 单一同位素质量: 287.21099583
• SMILES: n1c(c[nH]c1CC1CCCC1)CN(Cc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)CC1CCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H25N5/c1-20(10-14-8-18-21(2)11-14)12-15-9-17-16(19-15)7-13-5-3-4-6-13/h8-9,11,13H,3-7,10,12H2,1-2H3,(H,17,19)
• InChIKey: OBSQFYSQQGCDMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 13.259257
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5184716
• LogD (pH = 7.4): 1.8934515
• Log P: 2.0105774
• 摩尔折射率: 96.1663 cm^3
• 极化性: 32.59296 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.34
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6