2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide

• ChemBase编号: 602422
• 分子式: C17H28N6O2
• 平均质量: 348.44322
• 单一同位素质量: 348.22737417
• SMILES: n12c(nnc1CCCCC2)CNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCc1nnc2n1CCCCC2
• InChI: InChI=1S/C17H28N6O2/c1-12(2)22-9-7-18-17(25)13(22)10-16(24)19-11-15-21-20-14-6-4-3-5-8-23(14)15/h12-13H,3-11H2,1-2H3,(H,18,25)(H,19,24)
• InChIKey: PZQJEIYOHRNQBK-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,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.315534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3621573
• LogD (pH = 7.4): -0.9537516
• Log P: -0.78797096
• 摩尔折射率: 95.7835 cm^3
• 极化性: 36.25608 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: -0.87
• LOG S: -2.31
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5