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

• ChemBase编号: 755665
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: C(=O)(c1c(onc1C)C)N1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN1C(=O)c1c(C)noc1C)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H21N5O3/c1-13-18(14(2)28-23-13)20(27)24-10-4-8-17(24)19(26)22-15-6-3-7-16(12-15)25-11-5-9-21-25/h3,5-7,9,11-12,17H,4,8,10H2,1-2H3,(H,22,26)
• InChIKey: AJBDMQOMLDFGSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.144234
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5825063
• LogD (pH = 7.4): 1.582571
• Log P: 1.5825726
• 摩尔折射率: 106.1229 cm^3
• 极化性: 39.052937 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: 6
• 质子供体: 1
• Log P: 1.93
• LOG S: -5.05
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 4