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

• ChemBase编号: 567620
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1n(cnn1)CC)Cc1cnccc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)CC1C(=O)NCCN1Cc1cccnc1
• InChI: InChI=1S/C18H25N7O2/c1-2-24-13-22-23-16(24)5-7-20-17(26)10-15-18(27)21-8-9-25(15)12-14-4-3-6-19-11-14/h3-4,6,11,13,15H,2,5,7-10,12H2,1H3,(H,20,26)(H,21,27)
• InChIKey: OVRVQXZJURXDBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.516762
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.2884605
• LogD (pH = 7.4): -1.7154067
• Log P: -1.6999376
• 摩尔折射率: 101.9818 cm^3
• 极化性: 38.385857 Å^3
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -2.16
• LOG S: -0.07
• 极化表面积: 105.04 Å^2
• 可自由旋转的化学键: 8