2-[(3S,4R)-3-cyclopropyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-amido]pyrrolidin-1-yl]acetic acid

• ChemBase编号: 679564
• 分子式: C14H17F3N4O3
• 平均质量: 346.3049896
• 单一同位素质量: 346.12527508
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)O
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)O
• InChI: InChI=1S/C14H17F3N4O3/c15-14(16,17)11-3-9(19-20-11)13(24)18-10-5-21(6-12(22)23)4-8(10)7-1-2-7/h3,7-8,10H,1-2,4-6H2,(H,18,24)(H,19,20)(H,22,23)/t8-,10+/m1/s1
• InChIKey: UOGKOOLELGWMCK-SCZZXKLOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4R)-3-cyclopropyl-4-[3-(trifluoromethyl)-1H-pyrazole-5-amido]pyrrolidin-1-yl]acetic acid
• IUPAC传统名: [(3S,4R)-3-cyclopropyl-4-[5-(trifluoromethyl)-2H-pyrazole-3-amido]pyrrolidin-1-yl]acetic acid
• 别名: [(3S*,4R*)-3-cyclopropyl-4-({[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)-1-pyrrolidinyl]acetic acid

理论计算性质

JChem

• Acid pKa: 1.026785
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.0031717
• LogD (pH = 7.4): -2.0541136
• Log P: -2.0027325
• 摩尔折射率: 77.6338 cm^3
• 极化性: 28.583424 Å^3
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.52
• LOG S: -4.24
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 6