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

• ChemBase编号: 631207
• 分子式: C13H16N4O3S2
• 平均质量: 340.42114
• 单一同位素质量: 340.06638239
• SMILES: S1(=O)(=O)c2c(C(NC(=O)c3c(n(nc3)C)C)CN1C)scc2
• Canonical SMILES: O=C(c1cnn(c1C)C)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C13H16N4O3S2/c1-8-9(6-14-17(8)3)13(18)15-10-7-16(2)22(19,20)11-4-5-21-12(10)11/h4-6,10H,7H2,1-3H3,(H,15,18)
• InChIKey: ROUIEGXEMBVRPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.53837
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25391564
• LogD (pH = 7.4): 0.2539622
• Log P: 0.25396308
• 摩尔折射率: 95.2412 cm^3
• 极化性: 31.997446 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.11
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 2