2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide

• ChemBase编号: 553678
• 分子式: C16H26N6O2
• 平均质量: 334.41664
• 单一同位素质量: 334.2117241
• SMILES: n12c(nnc1CCCC2)CNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C16H26N6O2/c1-11(2)21-8-6-17-16(24)12(21)9-15(23)18-10-14-20-19-13-5-3-4-7-22(13)14/h11-12H,3-10H2,1-2H3,(H,17,24)(H,18,23)
• InChIKey: HZLMPYRQCPVQMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.282687
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8067176
• LogD (pH = 7.4): -1.3983177
• Log P: -1.2325397
• 摩尔折射率: 91.1825 cm^3
• 极化性: 34.423325 Å^3
• 极化表面积: 92.15 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: 5
• 质子供体: 2
• Log P: -1.43
• LOG S: -1.73
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5