2-[1-(2,3-dihydro-1H-inden-2-yl)-5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 677949
• 分子式: C19H18N6OS
• 平均质量: 378.45082
• 单一同位素质量: 378.12628023
• SMILES: c1(n(nc(n1)CC(=O)N)C1Cc2c(C1)cccc2)Cc1nc2n(c1)ccs2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cc1cn2c(n1)scc2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H18N6OS/c20-16(26)10-17-22-18(9-14-11-24-5-6-27-19(24)21-14)25(23-17)15-7-12-3-1-2-4-13(12)8-15/h1-6,11,15H,7-10H2,(H2,20,26)
• InChIKey: RQTUAPWWNNQMPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-{imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.483835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6092093
• LogD (pH = 7.4): 2.6267364
• Log P: 2.6269646
• 摩尔折射率: 125.5186 cm^3
• 极化性: 38.333393 Å^3
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.09
• 极化表面积: 91.1 Å^2
• 可自由旋转的化学键: 5