4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide

• ChemBase编号: 748472
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2cc(no2)c2cnccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C21H19N5O2/c1-14-10-15(2)26(24-14)18-7-5-16(6-8-18)21(27)23-13-19-11-20(25-28-19)17-4-3-9-22-12-17/h3-12H,13H2,1-2H3,(H,23,27)
• InChIKey: OIVKKSNBLDAFNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{[3-(3-pyridinyl)-5-isoxazolyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.044847
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2714057
• LogD (pH = 7.4): 2.2885122
• Log P: 2.2887352
• 摩尔折射率: 106.6754 cm^3
• 极化性: 41.236427 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.58
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5