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

• ChemBase编号: 819389
• 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(CN1C)NC(=O)c1cc(n[nH]1)C1CC1)scc2
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)NC1CN(C)S(=O)(=O)c2c1scc2
• InChI: InChI=1S/C14H16N4O3S2/c1-18-7-11(13-12(4-5-22-13)23(18,20)21)15-14(19)10-6-9(16-17-10)8-2-3-8/h4-6,8,11H,2-3,7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: CPDVTEXVFAGJPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.706409
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7617752
• LogD (pH = 7.4): 0.759805
• Log P: 0.7618932
• 摩尔折射率: 86.7437 cm^3
• 极化性: 33.18799 Å^3
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.74
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3