2-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)-1-methyl-1H-imidazole

• ChemBase编号: 445967
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c2n(ccn2)C)n(CC2CN(CC2)CCOC)ccn1
• Canonical SMILES: COCCN1CCC(C1)Cn1ccnc1c1nccn1C
• InChI: InChI=1S/C15H23N5O/c1-18-7-4-16-14(18)15-17-5-8-20(15)12-13-3-6-19(11-13)9-10-21-2/h4-5,7-8,13H,3,6,9-12H2,1-2H3
• InChIKey: JOCXSIATLRDBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1H-imidazol-2-yl)-1-methyl-1H-imidazole
• IUPAC传统名: 2-(1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}imidazol-2-yl)-1-methylimidazole
• 别名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1'-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): -2.873089
• LogD (pH = 7.4): -1.5234352
• Log P: 0.62339246
• 摩尔折射率: 103.4408 cm^3
• 极化性: 31.45754 Å^3
• 极化表面积: 48.11 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: 4
• 质子供体: 0
• Log P: 0.87
• LOG S: -1.05
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6