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

• ChemBase编号: 654482
• 分子式: C16H21N7O3
• 平均质量: 359.38304
• 单一同位素质量: 359.17058757
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)CC1N(Cc2ncccc2)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccn1)NCCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H21N7O3/c24-14(18-6-4-13-20-16(26)22-21-13)9-12-15(25)19-7-8-23(12)10-11-3-1-2-5-17-11/h1-3,5,12H,4,6-10H2,(H,18,24)(H,19,25)(H2,20,21,22,26)
• InChIKey: ZWEFCHSJWFUWTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.555002
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.9626292
• LogD (pH = 7.4): -1.8062166
• Log P: -1.776197
• 摩尔折射率: 91.3102 cm^3
• 极化性: 35.34478 Å^3
• 极化表面积: 127.82 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: 4
• Log P: -3.63
• LOG S: 0.44
• 极化表面积: 135.87 Å^2
• 可自由旋转的化学键: 7