(3S,4R)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 794065
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cc(OC)ccc2)C(=O)O)[nH]nc(c1C)CC
• Canonical SMILES: COc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1[nH]nc(c1C)CC
• InChI: InChI=1S/C19H23N3O4/c1-4-16-11(2)17(21-20-16)18(23)22-9-14(15(10-22)19(24)25)12-6-5-7-13(8-12)26-3/h5-8,14-15H,4,9-10H2,1-3H3,(H,20,21)(H,24,25)/t14-,15+/m0/s1
• InChIKey: DKDRAIVDRDZROR-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.879914
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.33399674
• LogD (pH = 7.4): -1.2612593
• Log P: 1.8751401
• 摩尔折射率: 97.411 cm^3
• 极化性: 36.492775 Å^3
• 极化表面积: 95.52 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: 1.19
• LOG S: -2.82
• 极化表面积: 95.52 Å^2
• 可自由旋转的化学键: 5