(2S)-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 198095
• 分子式: C22H19N5O4
• 平均质量: 417.41736
• 单一同位素质量: 417.14370411
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2n(nc(c2)C)c2ncccc2)CCC1=O
• Canonical SMILES: Cc1nn(c(c1)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2)c1ccccn1
• InChI: InChI=1S/C22H19N5O4/c1-13-12-18(27(25-13)17-8-4-5-11-23-17)24-20(29)16-9-10-19(28)26(16)21-14-6-2-3-7-15(14)22(30)31-21/h2-8,11-12,16,21H,9-10H2,1H3,(H,24,29)/t16-,21?/m0/s1
• InChIKey: NWYOMGPTTCCERB-BJQOMGFOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

登记号

• PubChem SID: 164254005
• PubChem CID: 16399096

理论计算性质

• Acid pKa: 12.659611
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.133662
• LogD (pH = 7.4): 2.1338713
• Log P: 2.1338763
• 摩尔折射率: 111.0314 cm^3
• 极化性: 41.822083 Å^3
• 极化表面积: 106.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: L-isomer
• 分类: Derivatives & analogs of Natural Compounds