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

• ChemBase编号: 834576
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)CN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CN1Cc2c(C1)cccc2)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H15N5O2/c19-12(14-5-11-15-13(20)17-16-11)8-18-6-9-3-1-2-4-10(9)7-18/h1-4H,5-8H2,(H,14,19)(H2,15,16,17,20)
• InChIKey: YIVDEBGQCJCDIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-isoindol-2-yl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1,3-dihydroisoindol-2-yl)-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-(1,3-dihydro-2H-isoindol-2-yl)-N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.416592
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.09982
• LogD (pH = 7.4): -0.36312303
• Log P: -0.29794276
• 摩尔折射率: 72.5653 cm^3
• 极化性: 27.600264 Å^3
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.27
• LOG S: -2.27
• 极化表面积: 93.88 Å^2
• 可自由旋转的化学键: 4