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

• ChemBase编号: 819130
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1([C@H](C(=O)NCC)C[C@H](C1)NC(=O)CO)Cc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1Cc1c[nH]nc1c1ccccc1)NC(=O)CO
• InChI: InChI=1S/C19H25N5O3/c1-2-20-19(27)16-8-15(22-17(26)12-25)11-24(16)10-14-9-21-23-18(14)13-6-4-3-5-7-13/h3-7,9,15-16,25H,2,8,10-12H2,1H3,(H,20,27)(H,21,23)(H,22,26)/t15-,16+/m1/s1
• InChIKey: JAEOFNPGILJJAY-CVEARBPZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.500814
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.3936768
• LogD (pH = 7.4): -0.2176789
• Log P: -0.13180012
• 摩尔折射率: 102.0121 cm^3
• 极化性: 40.330383 Å^3
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.46
• LOG S: -2.83
• 极化表面积: 110.35 Å^2
• 可自由旋转的化学键: 7