N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 395518
• 分子式: C11H14N4OS2
• 平均质量: 282.38506
• 单一同位素质量: 282.06090309
• SMILES: c1(nc(sc1)SC)C(=O)NCc1c([nH]nc1C)C
• Canonical SMILES: CSc1scc(n1)C(=O)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C11H14N4OS2/c1-6-8(7(2)15-14-6)4-12-10(16)9-5-18-11(13-9)17-3/h5H,4H2,1-3H3,(H,12,16)(H,14,15)
• InChIKey: DZLQWIAIRKXJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(methylsulfanyl)-1,3-thiazole-4-carboxamide
• 别名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(methylthio)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.965829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7614338
• LogD (pH = 7.4): 1.7642243
• Log P: 1.764261
• 摩尔折射率: 75.1429 cm^3
• 极化性: 27.699516 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.57
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4