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

• ChemBase编号: 729898
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(C(=O)N(Cc2cc(no2)c2ccccc2)C)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4O2/c1-19(16(21)13-9-17-20(2)10-13)11-14-8-15(18-22-14)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: JBNBVINSEQJTHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7411795
• LogD (pH = 7.4): 1.7411934
• Log P: 1.7411937
• 摩尔折射率: 94.5295 cm^3
• 极化性: 31.942274 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 0.04
• LOG S: -2.71
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 4