2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

• ChemBase编号: 499141
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1c(n[nH]c1CCNC(=O)CC1N(C(C)C)CCNC1=O)c1cnccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C18H25N7O2/c1-12(2)25-9-8-21-18(27)14(25)10-16(26)20-7-5-15-22-17(24-23-15)13-4-3-6-19-11-13/h3-4,6,11-12,14H,5,7-10H2,1-2H3,(H,20,26)(H,21,27)(H,22,23,24)
• InChIKey: LDSGIUGXOIHKFY-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-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(1-isopropyl-3-oxopiperazin-2-yl)-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}acetamide
• 别名: 2-(1-isopropyl-3-oxo-2-piperazinyl)-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 8.038392
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6772863
• LogD (pH = 7.4): -0.33658987
• Log P: -0.41071272
• 摩尔折射率: 111.9929 cm^3
• 极化性: 39.125732 Å^3
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.71
• LOG S: -2.61
• 极化表面积: 115.9 Å^2
• 可自由旋转的化学键: 7