1-{[1-(methoxymethyl)cyclopentyl]methyl}-2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazole

• ChemBase编号: 407741
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(c2n(CC3(COC)CCCC3)ccn2)n(ccn1)C(C)C
• Canonical SMILES: COCC1(CCCC1)Cn1ccnc1c1nccn1C(C)C
• InChI: InChI=1S/C17H26N4O/c1-14(2)21-11-9-19-16(21)15-18-8-10-20(15)12-17(13-22-3)6-4-5-7-17/h8-11,14H,4-7,12-13H2,1-3H3
• InChIKey: UDRDHUDISSKYLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(methoxymethyl)cyclopentyl]methyl}-2-[1-(propan-2-yl)-1H-imidazol-2-yl]-1H-imidazole
• IUPAC传统名: 2-(1-isopropylimidazol-2-yl)-1-{[1-(methoxymethyl)cyclopentyl]methyl}imidazole
• 别名: 1-isopropyl-1'-{[1-(methoxymethyl)cyclopentyl]methyl}-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6509771
• LogD (pH = 7.4): 2.7676752
• Log P: 2.7694268
• 摩尔折射率: 108.0634 cm^3
• 极化性: 33.609325 Å^3
• 极化表面积: 44.87 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: 0
• Log P: 3.07
• LOG S: -4.03
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6