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

• ChemBase编号: 579263
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccc(cc1)F
• InChI: InChI=1S/C18H20FN3O3/c1-3-22-11(2)8-16(20-22)17(23)21-9-14(15(10-21)18(24)25)12-4-6-13(19)7-5-12/h4-8,14-15H,3,9-10H2,1-2H3,(H,24,25)/t14-,15+/m0/s1
• InChIKey: YGSLWWXTHOIDFH-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.948022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50759715
• LogD (pH = 7.4): -1.1209865
• Log P: 2.067246
• 摩尔折射率: 101.7694 cm^3
• 极化性: 33.682568 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: 0.72
• LOG S: -2.33
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4