N-(1,1-dioxo-1λ6-thiolan-3-yl)-3-(5-methylthiophen-2-yl)-N-(prop-2-en-1-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 468576
• 分子式: C16H19N3O3S2
• 平均质量: 365.47036
• 单一同位素质量: 365.08678348
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)CC=C)cc(n[nH]1)c1sc(cc1)C
• Canonical SMILES: C=CCN(C(=O)c1[nH]nc(c1)c1ccc(s1)C)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C16H19N3O3S2/c1-3-7-19(12-6-8-24(21,22)10-12)16(20)14-9-13(17-18-14)15-5-4-11(2)23-15/h3-5,9,12H,1,6-8,10H2,2H3,(H,17,18)
• InChIKey: IUZVTFYALKUGBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.955588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4626884
• LogD (pH = 7.4): 1.4512181
• Log P: 1.4628413
• 摩尔折射率: 94.9188 cm^3
• 极化性: 37.47604 Å^3
• 极化表面积: 83.13 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: 1.66
• LOG S: -3.28
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5