(2S)-2-hydroxy-4-[5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]butanoic acid

• ChemBase编号: 440809
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(c2n(ccn2)C)c(ncn1CC[C@@H](C(=O)O)O)c1ccccc1
• Canonical SMILES: OC(=O)[C@H](CCn1cnc(c1c1nccn1C)c1ccccc1)O
• InChI: InChI=1S/C17H18N4O3/c1-20-10-8-18-16(20)15-14(12-5-3-2-4-6-12)19-11-21(15)9-7-13(22)17(23)24/h2-6,8,10-11,13,22H,7,9H2,1H3,(H,23,24)/t13-/m0/s1
• InChIKey: YTBGMVWIJUYBEB-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7322056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.19422954
• LogD (pH = 7.4): -1.6413172
• Log P: -0.06969613
• 摩尔折射率: 98.4919 cm^3
• 极化性: 35.427074 Å^3
• 极化表面积: 93.17 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: 5
• 质子供体: 2
• Log P: 2.09
• LOG S: -2.97
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 6