N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 695854
• 分子式: C16H16N4O4S2
• 平均质量: 392.45264
• 单一同位素质量: 392.06129701
• SMILES: S1(=O)(=O)c2c(C(CN1C)NC(=O)c1cc(n[nH]1)c1oc(cc1)C)scc2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C16H16N4O4S2/c1-9-3-4-13(24-9)10-7-11(19-18-10)16(21)17-12-8-20(2)26(22,23)14-5-6-25-15(12)14/h3-7,12H,8H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: GJOAYNRETNDDMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)-3-(5-methyl-2-furyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 108.3 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.92
• LOG S: -2.85

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 8.685923
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.143333
• LogD (pH = 7.4): 1.122239
• Log P: 1.1436105
• 摩尔折射率: 97.0578 cm^3
• 极化性: 38.007465 Å^3
• 极化表面积: 108.3 Å^2