N-{2-methyl-1,1-dioxo-2H,3H,4H-1λ6-thieno[2,3-e][1,2]thiazin-4-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 842975
• 分子式: C14H16N4O3S2
• 平均质量: 352.43184
• 单一同位素质量: 352.06638239
• SMILES: S1(=O)(=O)c2c(C(NC(=O)c3n[nH]c4c3CCC4)CN1C)scc2
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C14H16N4O3S2/c1-18-7-10(13-11(5-6-22-13)23(18,20)21)15-14(19)12-8-3-2-4-9(8)16-17-12/h5-6,10H,2-4,7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: RLGMVGDLZQZFGC-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}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-{2-methyl-1,1-dioxo-3H,4H-1λ^6-thieno[2,3-e][1,2]thiazin-4-yl}-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(2-methyl-1,1-dioxido-3,4-dihydro-2H-thieno[2,3-e][1,2]thiazin-4-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.987505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0883511
• LogD (pH = 7.4): 1.0883541
• Log P: 1.0883552
• 摩尔折射率: 87.4162 cm^3
• 极化性: 33.118835 Å^3
• 极化表面积: 95.16 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: 2
• Log P: 0.36
• LOG S: -2.08
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 2