(2S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 670705
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(C(=O)N2[C@H](C(=O)Nc3cc(n4nccc4)ccc3)CCC2)ncoc1C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)c1ncoc1C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H19N5O3/c1-13-17(20-12-27-13)19(26)23-9-3-7-16(23)18(25)22-14-5-2-6-15(11-14)24-10-4-8-21-24/h2,4-6,8,10-12,16H,3,7,9H2,1H3,(H,22,25)/t16-/m0/s1
• InChIKey: ZARDVMZFPOMBLQ-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(5-methyl-1,3-oxazole-4-carbonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-N-[3-(1H-pyrazol-1-yl)phenyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 13.14417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4143416
• LogD (pH = 7.4): 1.4143972
• Log P: 1.4143988
• 摩尔折射率: 100.4268 cm^3
• 极化性: 37.29633 Å^3
• 极化表面积: 93.26 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: 5
• 质子供体: 1
• Log P: -0.43
• LOG S: -2.81
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4