methyl 4-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]butanoate

• ChemBase编号: 621359
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCCC(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)CCCn1cnc(c1c1cncn1CC)c1ccccc1
• InChI: InChI=1S/C19H22N4O2/c1-3-22-13-20-12-16(22)19-18(15-8-5-4-6-9-15)21-14-23(19)11-7-10-17(24)25-2/h4-6,8-9,12-14H,3,7,10-11H2,1-2H3
• InChIKey: BQPSYUUCLXJYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]butanoate
• IUPAC传统名: methyl 4-[5-(3-ethylimidazol-4-yl)-4-phenylimidazol-1-yl]butanoate
• 别名: methyl 4-(3'-ethyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)butanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.752093
• LogD (pH = 7.4): 2.1948051
• Log P: 2.2103205
• 摩尔折射率: 96.4731 cm^3
• 极化性: 39.449936 Å^3
• 极化表面积: 61.94 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: 4
• 质子供体: 0
• Log P: 4.26
• LOG S: -5.31
• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 8