(2R,3S)-3-hydroxy-2-[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]butanoic acid

• ChemBase编号: 583241
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc[nH]c1)[C@@H](C(=O)O)[C@@H](O)C
• Canonical SMILES: C[C@@H]([C@@H](n1cnc(c1c1c[nH]cn1)c1ccccc1)C(=O)O)O
• InChI: InChI=1S/C16H16N4O3/c1-10(21)14(16(22)23)20-9-19-13(11-5-3-2-4-6-11)15(20)12-7-17-8-18-12/h2-10,14,21H,1H3,(H,17,18)(H,22,23)/t10-,14+/m0/s1
• InChIKey: DZWRVBRDKXNTCY-IINYFYTJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.875426
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.016708538
• LogD (pH = 7.4): -1.4486208
• Log P: 0.11727295
• 摩尔折射率: 82.8112 cm^3
• 极化性: 34.3499 Å^3
• 极化表面积: 104.03 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: 3
• Log P: 2.94
• LOG S: -3.59
• 极化表面积: 104.03 Å^2
• 可自由旋转的化学键: 5