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

• ChemBase编号: 656201
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S1(=O)(=O)c2c(C(NC(=O)c3c(nn(c3)CCC)C)CN1C)scc2
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NC1CN(C)S(=O)(=O)c2c1scc2)C
• InChI: InChI=1S/C15H20N4O3S2/c1-4-6-19-8-11(10(2)17-19)15(20)16-12-9-18(3)24(21,22)13-5-7-23-14(12)13/h5,7-8,12H,4,6,9H2,1-3H3,(H,16,20)
• InChIKey: LMSHPGYAARNPHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.259673
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.064967
• LogD (pH = 7.4): 1.0651001
• Log P: 1.0651022
• 摩尔折射率: 103.9556 cm^3
• 极化性: 35.64294 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 1.56
• LOG S: -3.22
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4