(3S,4R)-1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 739853
• 分子式: C17H17F2N3O3
• 平均质量: 349.3319864
• 单一同位素质量: 349.12379786
• SMILES: N1(C(=O)c2nn(cc2)C(F)F)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: FC(n1ccc(n1)C(=O)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O)F
• InChI: InChI=1S/C17H17F2N3O3/c1-10-4-2-3-5-11(10)12-8-21(9-13(12)16(24)25)15(23)14-6-7-22(20-14)17(18)19/h2-7,12-13,17H,8-9H2,1H3,(H,24,25)/t12-,13+/m0/s1
• InChIKey: QIPOTDLWLLTEJH-QWHCGFSZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2865577
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5712113
• LogD (pH = 7.4): -0.16439039
• Log P: 2.8083546
• 摩尔折射率: 96.7048 cm^3
• 极化性: 31.77623 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: 0.64
• LOG S: -2.29
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4