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

• ChemBase编号: 842780
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C16H18N4O2/c1-2-12-8-13(22-20-12)9-17-16(21)14-10-18-19-15(14)11-6-4-3-5-7-11/h3-7,10,13H,2,8-9H2,1H3,(H,17,21)(H,18,19)
• InChIKey: CVSOUGCSSWZYNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937619
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3972356
• LogD (pH = 7.4): 2.4043071
• Log P: 2.4056618
• 摩尔折射率: 83.4519 cm^3
• 极化性: 32.66166 Å^3
• 极化表面积: 79.37 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: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.31
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5