N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase编号: 530087
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1n(cnn1)CC)Cc1cocc1
• Canonical SMILES: CCn1cnnc1CCNC(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C17H24N6O3/c1-2-22-12-20-21-15(22)3-5-18-16(24)9-14-17(25)19-6-7-23(14)10-13-4-8-26-11-13/h4,8,11-12,14H,2-3,5-7,9-10H2,1H3,(H,18,24)(H,19,25)
• InChIKey: WZMKVJQPGSPAJE-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-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]acetamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.31325
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9141874
• LogD (pH = 7.4): -1.3567393
• Log P: -1.3420197
• 摩尔折射率: 96.6521 cm^3
• 极化性: 36.188107 Å^3
• 极化表面积: 105.29 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: -1.51
• LOG S: -1.85
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 8