(3S,4R)-4-(pyridin-4-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 821604
• 分子式: C15H13F3N4O3
• 平均质量: 354.2839296
• 单一同位素质量: 354.09397496
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2ccncc2)C(=O)O)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: OC(=O)[C@@H]1CN(C[C@H]1c1ccncc1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N4O3/c16-15(17,18)12-5-11(20-21-12)13(23)22-6-9(10(7-22)14(24)25)8-1-3-19-4-2-8/h1-5,9-10H,6-7H2,(H,20,21)(H,24,25)/t9-,10+/m0/s1
• InChIKey: NTZNZXVUVOTOPV-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(pyridin-4-yl)-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(pyridin-4-yl)-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-pyridin-4-yl-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.776863
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.68741673
• LogD (pH = 7.4): -2.3114529
• Log P: -0.16144934
• 摩尔折射率: 80.133 cm^3
• 极化性: 29.09216 Å^3
• 极化表面积: 99.18 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: 5
• 质子供体: 2
• Log P: -0.21
• LOG S: -1.61
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 4