N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 861428
• 分子式: C15H14N4OS2
• 平均质量: 330.42786
• 单一同位素质量: 330.06090309
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C15H14N4OS2/c20-14(12-8-22-15(18-12)13-2-1-5-21-13)17-10-3-4-11-9(6-10)7-16-19-11/h1-2,5,7-8,10H,3-4,6H2,(H,16,19)(H,17,20)
• InChIKey: YWRBJSRFIIGMGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.305985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.519645
• LogD (pH = 7.4): 2.5197577
• Log P: 2.51976
• 摩尔折射率: 97.5283 cm^3
• 极化性: 32.98293 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.66
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 3