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

• ChemBase编号: 544261
• 分子式: C12H15F3N4O
• 平均质量: 288.2689096
• 单一同位素质量: 288.11979578
• SMILES: c1(C(=O)N2C[C@H](C3CC3)[C@H](C2)N)cc(n[nH]1)C(F)(F)F
• Canonical SMILES: N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H15F3N4O/c13-12(14,15)10-3-9(17-18-10)11(20)19-4-7(6-1-2-6)8(16)5-19/h3,6-8H,1-2,4-5,16H2,(H,17,18)/t7-,8+/m1/s1
• InChIKey: CAWIJYZJPODXDN-SFYZADRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.30243
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.3052619
• LogD (pH = 7.4): -1.2471234
• Log P: -0.4808885
• 摩尔折射率: 66.3766 cm^3
• 极化性: 24.237926 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.5
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 3