1-benzyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 322010
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)NCc1cc(no1)c1cnccc1
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C20H17N5O2/c26-20(17-11-23-25(14-17)13-15-5-2-1-3-6-15)22-12-18-9-19(24-27-18)16-7-4-8-21-10-16/h1-11,14H,12-13H2,(H,22,26)
• InChIKey: HMLAPOBLYXUHPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrazole-4-carboxamide
• 别名: 1-benzyl-N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.06989
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0082917
• LogD (pH = 7.4): 2.024111
• Log P: 2.0243182
• 摩尔折射率: 112.0885 cm^3
• 极化性: 38.80072 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.56
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6