N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 660205
• 分子式: C14H13N3O3S
• 平均质量: 303.33632
• 单一同位素质量: 303.06776229
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(n[nH]2)c2ccccc2)C=C1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H13N3O3S/c18-14(15-11-6-7-21(19,20)9-11)13-8-12(16-17-13)10-4-2-1-3-5-10/h1-8,11H,9H2,(H,15,18)(H,16,17)
• InChIKey: PQJWBIJRSHWCQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-phenyl-2H-pyrazole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-phenyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.397309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40099832
• LogD (pH = 7.4): 0.39682984
• Log P: 0.40107137
• 摩尔折射率: 78.8233 cm^3
• 极化性: 31.501144 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.12
• LOG S: -4.16
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3