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

• ChemBase编号: 486916
• 分子式: C13H13N3O3S2
• 平均质量: 323.39062
• 单一同位素质量: 323.03983329
• SMILES: S1(=O)(=O)CC(NC(=O)c2cc(n[nH]2)c2sc(cc2)C)C=C1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccc(s1)C)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C13H13N3O3S2/c1-8-2-3-12(20-8)10-6-11(16-15-10)13(17)14-9-4-5-21(18,19)7-9/h2-6,9H,7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: KDXKLZFBQVVDLI-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-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.985586
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.823937
• LogD (pH = 7.4): 0.8132226
• Log P: 0.8240802
• 摩尔折射率: 80.7695 cm^3
• 极化性: 31.976072 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: -0.16
• LOG S: -2.73
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 3