2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 834720
• 分子式: C16H23N7O2
• 平均质量: 345.39952
• 单一同位素质量: 345.19132301
• SMILES: n1(c(=O)n(nc1CC1CCNCC1)CC(=O)Nc1nccnc1)CC
• Canonical SMILES: CCn1c(CC2CCNCC2)nn(c1=O)CC(=O)Nc1cnccn1
• InChI: InChI=1S/C16H23N7O2/c1-2-22-14(9-12-3-5-17-6-4-12)21-23(16(22)25)11-15(24)20-13-10-18-7-8-19-13/h7-8,10,12,17H,2-6,9,11H2,1H3,(H,19,20,24)
• InChIKey: VRYNNCKIGYWLBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-1,2,4-triazol-1-yl]-N-(pyrazin-2-yl)acetamide
• 别名: 2-[4-ethyl-5-oxo-3-(piperidin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.142575
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.6236422
• LogD (pH = 7.4): -3.1655452
• Log P: -0.73755455
• 摩尔折射率: 93.0759 cm^3
• 极化性: 35.036705 Å^3
• 极化表面积: 102.82 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: 6
• 质子供体: 2
• Log P: 0.41
• LOG S: -2.07
• 极化表面积: 106.73 Å^2
• 可自由旋转的化学键: 6