N-[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 632339
• 分子式: C14H17N3O3S2
• 平均质量: 339.43308
• 单一同位素质量: 339.07113342
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCC1CS(=O)(=O)CC1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCC1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H17N3O3S2/c1-9-2-3-13(21-9)11-6-12(17-16-11)14(18)15-7-10-4-5-22(19,20)8-10/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,18)(H,16,17)
• InChIKey: LWAOBZDMRTVONE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-3-(5-methylthiophen-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]-5-(5-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-[(1,1-dioxidotetrahydro-3-thienyl)methyl]-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994522
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.62532353
• LogD (pH = 7.4): 0.61482465
• Log P: 0.62546396
• 摩尔折射率: 86.2566 cm^3
• 极化性: 34.05528 Å^3
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.35
• LOG S: -2.69
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 4