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

• ChemBase编号: 502533
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(C(=O)N(Cc2nonc2C)C)cn(nc1)Cc1ccccc1
• Canonical SMILES: CN(C(=O)c1cnn(c1)Cc1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C16H17N5O2/c1-12-15(19-23-18-12)11-20(2)16(22)14-8-17-21(10-14)9-13-6-4-3-5-7-13/h3-8,10H,9,11H2,1-2H3
• InChIKey: XGDRERMUHPYYFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9497203
• LogD (pH = 7.4): 0.9497317
• Log P: 0.9497319
• 摩尔折射率: 97.4983 cm^3
• 极化性: 31.520086 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 1.43
• LOG S: -2.69
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5