(3S,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 467635
• 分子式: C17H17ClFN3O3
• 平均质量: 365.7865832
• 单一同位素质量: 365.09424732
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)N1C[C@H]([C@@H](C1)c1cc(F)ccc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C17H17ClFN3O3/c1-9-14(18)15(20-21(9)2)16(23)22-7-12(13(8-22)17(24)25)10-4-3-5-11(19)6-10/h3-6,12-13H,7-8H2,1-2H3,(H,24,25)/t12-,13+/m0/s1
• InChIKey: IJUAOLCGNBATIB-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-chloro-1,5-dimethyl-1H-pyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(4-chloro-1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.903433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7120503
• LogD (pH = 7.4): -0.89735556
• Log P: 2.3144827
• 摩尔折射率: 101.8256 cm^3
• 极化性: 33.840958 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.27
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3