1-benzyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase编号: 319385
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: c1(cn(nc1)Cc1ccccc1)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H20N4O2/c1-2-15-8-16(23-20-15)10-18-17(22)14-9-19-21(12-14)11-13-6-4-3-5-7-13/h3-7,9,12,16H,2,8,10-11H2,1H3,(H,18,22)
• InChIKey: LFBIFQOKUKUSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-benzyl-N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazole-4-carboxamide
• 别名: 1-benzyl-N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.377108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2162287
• LogD (pH = 7.4): 2.2206779
• Log P: 2.2207353
• 摩尔折射率: 98.5163 cm^3
• 极化性: 33.078415 Å^3
• 极化表面积: 68.51 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: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.32
• 极化表面积: 68.51 Å^2
• 可自由旋转的化学键: 6