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

• ChemBase编号: 566198
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c1(c(n[nH]c1)c1sccc1)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1c[nH]nc1c1cccs1)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C19H16N4O2S/c1-23(12-14-10-16(22-25-14)13-6-3-2-4-7-13)19(24)15-11-20-21-18(15)17-8-5-9-26-17/h2-11H,12H2,1H3,(H,20,21)
• InChIKey: ATNZLOURMZCARR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.086604
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4276235
• LogD (pH = 7.4): 3.4189615
• Log P: 3.4277413
• 摩尔折射率: 100.9676 cm^3
• 极化性: 39.80185 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 1.63
• LOG S: -3.24
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 5