(2S,4S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-diethyl-4-[(3E)-pent-3-enamido]pyrrolidine-2-carboxamide

• ChemBase编号: 420175
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: N1([C@H](C(=O)N(CC)CC)C[C@@H](C1)NC(=O)C/C=C/C)Cc1c(nn(c1)C)C
• Canonical SMILES: C/C=C/CC(=O)N[C@H]1C[C@H](N(C1)Cc1cn(nc1C)C)C(=O)N(CC)CC
• InChI: InChI=1S/C20H33N5O2/c1-6-9-10-19(26)21-17-11-18(20(27)24(7-2)8-3)25(14-17)13-16-12-23(5)22-15(16)4/h6,9,12,17-18H,7-8,10-11,13-14H2,1-5H3,(H,21,26)/b9-6+/t17-,18-/m0/s1
• InChIKey: ZWONGCZXHPYJKZ-TYKASLFTSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-diethyl-4-[(3E)-pent-3-enamido]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-N,N-diethyl-4-[(3E)-pent-3-enamido]pyrrolidine-2-carboxamide
• 别名: (4S)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N,N-diethyl-4-[(3E)-pent-3-enoylamino]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.62181
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.50661874
• LogD (pH = 7.4): 0.6370719
• Log P: 0.715654
• 摩尔折射率: 119.944 cm^3
• 极化性: 41.256184 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.33
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 8