N-[(3S,4R)-1-[1-(difluoromethyl)-1H-pyrazole-5-carbonyl]-4-propylpyrrolidin-3-yl]acetamide

• ChemBase编号: 547334
• 分子式: C14H20F2N4O2
• 平均质量: 314.3310064
• 单一同位素质量: 314.15543234
• SMILES: c1(n(ncc1)C(F)F)C(=O)N1C[C@H]([C@@H](C1)CCC)NC(=O)C
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1NC(=O)C)C(=O)c1ccnn1C(F)F
• InChI: InChI=1S/C14H20F2N4O2/c1-3-4-10-7-19(8-11(10)18-9(2)21)13(22)12-5-6-17-20(12)14(15)16/h5-6,10-11,14H,3-4,7-8H2,1-2H3,(H,18,21)/t10-,11-/m1/s1
• InChIKey: FDSYUAYDUMZKFI-GHMZBOCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8843797
• LogD (pH = 7.4): 0.88438314
• Log P: 0.8843832
• 摩尔折射率: 87.2982 cm^3
• 极化性: 28.503075 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.02
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5