N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 523377
• 分子式: C15H19N3O4S
• 平均质量: 337.39406
• 单一同位素质量: 337.1096271
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC)cc(n[nH]1)c1oc(cc1)C
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(o1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C15H19N3O4S/c1-3-18(11-6-7-23(20,21)9-11)15(19)13-8-12(16-17-13)14-5-4-10(2)22-14/h4-5,8,11H,3,6-7,9H2,1-2H3,(H,16,17)
• InChIKey: KXXJFRDXJYVXAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.662166
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.07509436
• LogD (pH = 7.4): -0.09734224
• Log P: -0.07480142
• 摩尔折射率: 86.0991 cm^3
• 极化性: 34.11027 Å^3
• 极化表面积: 96.27 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: 5
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.48
• 极化表面积: 96.27 Å^2
• 可自由旋转的化学键: 4