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

• ChemBase编号: 469080
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(n(nc(n1)CC(=O)N)c1cc2c(cc1)CCC2)Cn1c(=O)cccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)Cn1ccccc1=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H19N5O2/c20-16(25)11-17-21-18(12-23-9-2-1-6-19(23)26)24(22-17)15-8-7-13-4-3-5-14(13)10-15/h1-2,6-10H,3-5,11-12H2,(H2,20,25)
• InChIKey: BSZAYGCHKYGCTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.666568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2021332
• LogD (pH = 7.4): 2.2021809
• Log P: 2.2021816
• 摩尔折射率: 100.0893 cm^3
• 极化性: 37.097885 Å^3
• 极化表面积: 94.11 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: 1.4
• LOG S: -2.94
• 极化表面积: 95.8 Å^2
• 可自由旋转的化学键: 5