{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 500196
• 分子式: C17H27N5
• 平均质量: 301.42978
• 单一同位素质量: 301.22664589
• SMILES: c1(c([nH]nc1C)C)CN(Cc1nc([nH]c1)CC1CCCC1)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1c[nH]c(n1)CC1CCCC1
• InChI: InChI=1S/C17H27N5/c1-12-16(13(2)21-20-12)11-22(3)10-15-9-18-17(19-15)8-14-6-4-5-7-14/h9,14H,4-8,10-11H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: GOYWTIWKJJTFMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• 别名: 1-[2-(cyclopentylmethyl)-1H-imidazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 13.252239
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8502553
• LogD (pH = 7.4): 2.0799513
• Log P: 2.2178328
• 摩尔折射率: 90.6915 cm^3
• 极化性: 34.356876 Å^3
• 极化表面积: 60.6 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: 2
• Log P: 2.3
• LOG S: -2.35
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6