(2S,4S)-4-acetamido-N-ethyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 438479
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1[C@H](C(=O)NCC)C[C@@H](C1)NC(=O)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1Cc1cn(nc1c1ccccc1)C)NC(=O)C
• InChI: InChI=1S/C20H27N5O2/c1-4-21-20(27)18-10-17(22-14(2)26)13-25(18)12-16-11-24(3)23-19(16)15-8-6-5-7-9-15/h5-9,11,17-18H,4,10,12-13H2,1-3H3,(H,21,27)(H,22,26)/t17-,18-/m0/s1
• InChIKey: IMHAEUQIPQYDFM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-acetamido-N-ethyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-acetamido-N-ethyl-1-[(1-methyl-3-phenylpyrazol-4-yl)methyl]pyrrolidine-2-carboxamide
• 别名: (4S)-4-(acetylamino)-N-ethyl-1-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.290652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6454289
• LogD (pH = 7.4): 0.6791353
• Log P: 0.809124
• 摩尔折射率: 115.5259 cm^3
• 极化性: 41.471344 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.96
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6