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

• ChemBase编号: 756322
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccccc2)C(=O)O)cc(n[nH]1)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C21H19N3O4/c25-15-8-6-14(7-9-15)18-10-19(23-22-18)20(26)24-11-16(17(12-24)21(27)28)13-4-2-1-3-5-13/h1-10,16-17,25H,11-12H2,(H,22,23)(H,27,28)/t16-,17+/m0/s1
• InChIKey: NTQXAGYKIVHHPF-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.062111
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.057355
• LogD (pH = 7.4): -0.6224955
• Log P: 2.5081599
• 摩尔折射率: 103.4333 cm^3
• 极化性: 40.11061 Å^3
• 极化表面积: 106.52 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: 3
• Log P: 0.96
• LOG S: -2.19
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4