5-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]pentanoic acid

• ChemBase编号: 591845
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c1(c2n(ccn2)C)c(ncn1CCCCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CCCCn1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C18H20N4O2/c1-21-12-10-19-18(21)17-16(14-7-3-2-4-8-14)20-13-22(17)11-6-5-9-15(23)24/h2-4,7-8,10,12-13H,5-6,9,11H2,1H3,(H,23,24)
• InChIKey: DDGJXGYABJDQRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]pentanoic acid
• IUPAC传统名: 5-[5-(1-methylimidazol-2-yl)-4-phenylimidazol-1-yl]pentanoic acid
• 别名: 5-(1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)pentanoic acid

理论计算性质

JChem

• Acid pKa: 3.90496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2984308
• LogD (pH = 7.4): -0.165336
• Log P: 1.415792
• 摩尔折射率: 101.6443 cm^3
• 极化性: 36.576298 Å^3
• 极化表面积: 72.94 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: 1
• Log P: 2.73
• LOG S: -3.5
• 极化表面积: 72.94 Å^2
• 可自由旋转的化学键: 7