(3S,4R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 564560
• 分子式: C20H25N3O4
• 平均质量: 371.4302
• 单一同位素质量: 371.1845063
• SMILES: c1(n(nc(c1)C)CCOCC)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: CCOCCn1nc(cc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1)C
• InChI: InChI=1S/C20H25N3O4/c1-3-27-10-9-23-18(11-14(2)21-23)19(24)22-12-16(17(13-22)20(25)26)15-7-5-4-6-8-15/h4-8,11,16-17H,3,9-10,12-13H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: YYTDLKJXQMVZQR-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[1-(2-ethoxyethyl)-3-methyl-1H-pyrazole-5-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[2-(2-ethoxyethyl)-5-methylpyrazole-3-carbonyl]-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[1-(2-ethoxyethyl)-3-methyl-1H-pyrazol-5-yl]carbonyl}-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0005417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.17077957
• LogD (pH = 7.4): -1.8183199
• Log P: 1.3435283
• 摩尔折射率: 112.2878 cm^3
• 极化性: 38.33898 Å^3
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.49
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 7