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

• ChemBase编号: 442096
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccc(cc2)F)C(=O)O)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F)C
• InChI: InChI=1S/C19H22FN3O3/c1-4-23-12(3)17(11(2)21-23)18(24)22-9-15(16(10-22)19(25)26)13-5-7-14(20)8-6-13/h5-8,15-16H,4,9-10H2,1-3H3,(H,25,26)/t15-,16+/m0/s1
• InChIKey: DIVPWGXSCKLOKB-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0168586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.2981168
• LogD (pH = 7.4): -1.3489856
• Log P: 1.6414444
• 摩尔折射率: 106.7329 cm^3
• 极化性: 35.430534 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.36
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4