2-[1-(2,3-dihydro-1H-inden-4-yl)-5-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 375145
• 分子式: C17H19N7OS
• 平均质量: 369.44406
• 单一同位素质量: 369.13717926
• SMILES: n1(c(nc(n1)CC(=O)N)CSc1n(cnn1)C)c1c2c(ccc1)CCC2
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CSc1nncn1C)c1cccc2c1CCC2
• InChI: InChI=1S/C17H19N7OS/c1-23-10-19-21-17(23)26-9-16-20-15(8-14(18)25)22-24(16)13-7-3-5-11-4-2-6-12(11)13/h3,5,7,10H,2,4,6,8-9H2,1H3,(H2,18,25)
• InChIKey: MBNKBAZAGIZOEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.411593
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6881243
• LogD (pH = 7.4): 1.6882546
• Log P: 1.6882563
• 摩尔折射率: 103.6528 cm^3
• 极化性: 38.27376 Å^3
• 极化表面积: 104.51 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: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.59
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 6