(2S,4R)-4-amino-N-ethyl-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidine-2-carboxamide

• ChemBase编号: 862278
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: c12c(sc(c2)C(=O)N2[C@H](C(=O)NCC)C[C@H](C2)N)n(nc1c1ccccc1)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1cc2c(s1)n(nc2c1ccccc1)C)N
• InChI: InChI=1S/C20H23N5O2S/c1-3-22-18(26)15-9-13(21)11-25(15)19(27)16-10-14-17(12-7-5-4-6-8-12)23-24(2)20(14)28-16/h4-8,10,13,15H,3,9,11,21H2,1-2H3,(H,22,26)/t13-,15+/m1/s1
• InChIKey: DQRXRLNFFREIAF-HIFRSBDPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-{1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazole-5-carbonyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-{1-methyl-3-phenylthieno[2,3-c]pyrazole-5-carbonyl}pyrrolidine-2-carboxamide
• 别名: (4R)-4-amino-N-ethyl-1-[(1-methyl-3-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)carbonyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.129316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3057095
• LogD (pH = 7.4): -0.10362876
• Log P: 1.6339358
• 摩尔折射率: 118.5533 cm^3
• 极化性: 43.09449 Å^3
• 极化表面积: 93.25 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: 4
• 质子供体: 2
• Log P: 1.26
• LOG S: -3.17
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4