1-(1-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}cyclopentyl)-4-methylpiperazine

• ChemBase编号: 658004
• 分子式: C19H30N6
• 平均质量: 342.4817
• 单一同位素质量: 342.25319499
• SMILES: c1(c2n(ccn2)CC)n(CC2(N3CCN(CC3)C)CCCC2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1CC1(CCCC1)N1CCN(CC1)C
• InChI: InChI=1S/C19H30N6/c1-3-23-10-8-20-17(23)18-21-9-11-24(18)16-19(6-4-5-7-19)25-14-12-22(2)13-15-25/h8-11H,3-7,12-16H2,1-2H3
• InChIKey: KOKBZGWOQGSXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]methyl}cyclopentyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{[2-(1-ethylimidazol-2-yl)imidazol-1-yl]methyl}cyclopentyl)-4-methylpiperazine
• 别名: 1-ethyl-1'-{[1-(4-methylpiperazin-1-yl)cyclopentyl]methyl}-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2603801
• LogD (pH = 7.4): 0.36374345
• Log P: 2.0870156
• 摩尔折射率: 121.9486 cm^3
• 极化性: 38.926807 Å^3
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.26
• 极化表面积: 42.12 Å^2
• 可自由旋转的化学键: 5