(3R,4S)-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 849259
• 分子式: C13H19F3N4O
• 平均质量: 304.3113696
• 单一同位素质量: 304.15109591
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: CC([C@H]1CN(C[C@@H]1N)C(=O)c1cc(nn1C)C(F)(F)F)C
• InChI: InChI=1S/C13H19F3N4O/c1-7(2)8-5-20(6-9(8)17)12(21)10-4-11(13(14,15)16)18-19(10)3/h4,7-9H,5-6,17H2,1-3H3/t8-,9+/m1/s1
• InChIKey: BZJODMJZTSPKNM-BDAKNGLRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7341158
• LogD (pH = 7.4): -0.730082
• Log P: 1.2449276
• 摩尔折射率: 83.3948 cm^3
• 极化性: 26.65691 Å^3
• 极化表面积: 64.15 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: 1
• Log P: 0.23
• LOG S: -2.93
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 3