2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 764423
• 分子式: C19H19N5OS
• 平均质量: 365.45206
• 单一同位素质量: 365.13103125
• SMILES: n1(c(nc(n1)CC(=O)N)CSc1ncccc1)C1Cc2c(C1)cccc2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CSc1ccccn1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H19N5OS/c20-16(25)11-17-22-18(12-26-19-7-3-4-8-21-19)24(23-17)15-9-13-5-1-2-6-14(13)10-15/h1-8,15H,9-12H2,(H2,20,25)
• InChIKey: NZSRGIFCHLNZQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-2-ylsulfanyl)methyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-2-ylsulfanyl)methyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2,3-dihydro-1H-inden-2-yl)-5-[(pyridin-2-ylthio)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.38468
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9136589
• LogD (pH = 7.4): 2.9166343
• Log P: 2.9166725
• 摩尔折射率: 114.2763 cm^3
• 极化性: 38.895996 Å^3
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.44
• 极化表面积: 86.69 Å^2
• 可自由旋转的化学键: 6