(3S,4R)-1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 528080
• 分子式: C20H24FN3O3
• 平均质量: 373.4212632
• 单一同位素质量: 373.18016986
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: CCn1nc(cc1C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccc(c1)F)C(C)C
• InChI: InChI=1S/C20H24FN3O3/c1-4-24-18(9-17(22-24)12(2)3)19(25)23-10-15(16(11-23)20(26)27)13-6-5-7-14(21)8-13/h5-9,12,15-16H,4,10-11H2,1-3H3,(H,26,27)/t15-,16+/m0/s1
• InChIKey: UAAQIOWCJXHHOC-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9398918
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2057009
• LogD (pH = 7.4): -0.41784266
• Log P: 2.776728
• 摩尔折射率: 110.6621 cm^3
• 极化性: 37.33507 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.29
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5