(2R,3S)-2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxybutanoic acid

• ChemBase编号: 715192
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(c2n(cnc2c2ccccc2)[C@@H](C(=O)O)[C@@H](O)C)c(n(nc1)C)C
• Canonical SMILES: C[C@@H]([C@@H](n1cnc(c1c1cnn(c1C)C)c1ccccc1)C(=O)O)O
• InChI: InChI=1S/C18H20N4O3/c1-11-14(9-20-21(11)3)17-15(13-7-5-4-6-8-13)19-10-22(17)16(12(2)23)18(24)25/h4-10,12,16,23H,1-3H3,(H,24,25)/t12-,16+/m0/s1
• InChIKey: ZRLXQNBCTMFCSQ-BLLLJJGKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S)-2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxybutanoic acid
• IUPAC传统名: (2R,3S)-2-[5-(1,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]-3-hydroxybutanoic acid
• 别名: (2R,3S)-2-[5-(1,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]-3-hydroxybutanoic acid

理论计算性质

JChem

• Acid pKa: 4.000148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.37090698
• LogD (pH = 7.4): -1.2404164
• Log P: 0.6443121
• 摩尔折射率: 104.2815 cm^3
• 极化性: 37.864372 Å^3
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.99
• LOG S: -3.84
• 极化表面积: 93.17 Å^2
• 可自由旋转的化学键: 5