{[2-(cyclopentylmethyl)-1H-imidazol-4-yl]methyl}(methyl){[3-(1H-pyrazol-1-yl)phenyl]methyl}amine

• ChemBase编号: 326371
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: n1c(c[nH]c1CC1CCCC1)CN(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)CC1CCCC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H27N5/c1-25(15-18-8-4-9-20(12-18)26-11-5-10-23-26)16-19-14-22-21(24-19)13-17-6-2-3-7-17/h4-5,8-12,14,17H,2-3,6-7,13,15-16H2,1H3,(H,22,24)
• InChIKey: PPOJFJDMTIFANS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.71693
• LogD (pH = 7.4): 3.2709398
• Log P: 3.668536
• 摩尔折射率: 105.6246 cm^3
• 极化性: 41.132145 Å^3
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.46
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 7