1-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 749530
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(n(nc(c1)c1sccc1)C)C(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)c1cc(nn1C)c1cccs1
• InChI: InChI=1S/C16H18N4O2S/c1-3-5-11-8-12(22-19-11)10-17-16(21)14-9-13(18-20(14)2)15-6-4-7-23-15/h4,6-9H,3,5,10H2,1-2H3,(H,17,21)
• InChIKey: OLJDGDHWAQOFRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-3-(thiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-5-(thiophen-2-yl)pyrazole-3-carboxamide
• 别名: 1-methyl-N-[(3-propylisoxazol-5-yl)methyl]-3-(2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.291118
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4911351
• LogD (pH = 7.4): 2.4911413
• Log P: 2.4911413
• 摩尔折射率: 100.2196 cm^3
• 极化性: 34.23277 Å^3
• 极化表面积: 72.95 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: 3.01
• LOG S: -4.18
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6