(2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 635520
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(nc(no1)CCOC)[C@H]1N(C(=O)Nc2ccc(c3c[nH]nc3)cc2)CCC1
• Canonical SMILES: COCCc1noc(n1)[C@@H]1CCCN1C(=O)Nc1ccc(cc1)c1c[nH]nc1
• InChI: InChI=1S/C19H22N6O3/c1-27-10-8-17-23-18(28-24-17)16-3-2-9-25(16)19(26)22-15-6-4-13(5-7-15)14-11-20-21-12-14/h4-7,11-12,16H,2-3,8-10H2,1H3,(H,20,21)(H,22,26)/t16-/m0/s1
• InChIKey: OUMFVCVTADQMCX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: (2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: (2S)-2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-[4-(1H-pyrazol-4-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.140407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2036643
• LogD (pH = 7.4): 2.2037458
• Log P: 2.2037477
• 摩尔折射率: 105.8339 cm^3
• 极化性: 39.75325 Å^3
• 极化表面积: 109.17 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: 6
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.7
• 极化表面积: 109.17 Å^2
• 可自由旋转的化学键: 6