(3R,4S)-4-propyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine

• ChemBase编号: 663165
• 分子式: C12H17F3N4O
• 平均质量: 290.2847896
• 单一同位素质量: 290.13544584
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1C[C@@H]([C@H](C1)N)CCC
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H17F3N4O/c1-2-3-7-5-19(6-8(7)16)11(20)9-4-10(18-17-9)12(13,14)15/h4,7-8H,2-3,5-6,16H2,1H3,(H,17,18)/t7-,8-/m0/s1
• InChIKey: ZCTNLRGFZCHLRU-YUMQZZPRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-4-propyl-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-4-propyl-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]pyrrolidin-3-amine
• 别名: (3R*,4S*)-4-propyl-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-3-pyrrolidinamine

理论计算性质

JChem

• Acid pKa: 8.303077
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6849077
• LogD (pH = 7.4): -0.6315134
• Log P: 0.13638495
• 摩尔折射率: 68.2312 cm^3
• 极化性: 24.925867 Å^3
• 极化表面积: 75.01 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: 3
• 质子供体: 2
• Log P: 0.57
• LOG S: -1.8
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4