(2S,4R)-4-hydroxy-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 479362
• 分子式: C16H17N3O5
• 平均质量: 331.32328
• 单一同位素质量: 331.11682066
• SMILES: N1(C(=O)c2cn(nc2)c2c(OC)cccc2)[C@H](C(=O)O)C[C@H](C1)O
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1C[C@@H](C[C@H]1C(=O)O)O
• InChI: InChI=1S/C16H17N3O5/c1-24-14-5-3-2-4-12(14)19-8-10(7-17-19)15(21)18-9-11(20)6-13(18)16(22)23/h2-5,7-8,11,13,20H,6,9H2,1H3,(H,22,23)/t11-,13+/m1/s1
• InChIKey: UFUPPEYWMNIGCF-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-hydroxy-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-hydroxy-1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]pyrrolidine-2-carboxylic acid
• 别名: (4R)-4-hydroxy-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-L-proline

理论计算性质

JChem

• Acid pKa: 3.1122115
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2139368
• LogD (pH = 7.4): -3.3125567
• Log P: 0.14742494
• 摩尔折射率: 84.4435 cm^3
• 极化性: 32.46109 Å^3
• 极化表面积: 104.89 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: 6
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.36
• 极化表面积: 104.89 Å^2
• 可自由旋转的化学键: 4