N-[(3R,4S)-4-cyclopropyl-1-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]pyrrolidin-3-yl]acetamide

• ChemBase编号: 651009
• 分子式: C15H19F3N4O2
• 平均质量: 344.3321696
• 单一同位素质量: 344.14601053
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1C[C@@H]([C@H](C1)NC(=O)C)C1CC1
• Canonical SMILES: CC(=O)N[C@H]1CN(C[C@@H]1C1CC1)C(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C15H19F3N4O2/c1-8(23)19-11-7-22(6-10(11)9-3-4-9)14(24)12-5-13(15(16,17)18)20-21(12)2/h5,9-11H,3-4,6-7H2,1-2H3,(H,19,23)/t10-,11+/m1/s1
• InChIKey: DUBFEZKNQNYISE-MNOVXSKESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.700287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60004807
• LogD (pH = 7.4): 0.6000481
• Log P: 0.6000483
• 摩尔折射率: 91.0364 cm^3
• 极化性: 29.406178 Å^3
• 极化表面积: 67.23 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: 1
• Log P: -0.67
• LOG S: -2.45
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4