N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 675725
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1n(cnn1)CC)Cc1oc(cc1)C
• Canonical SMILES: CCn1cnnc1CCNC(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C18H26N6O3/c1-3-23-12-21-22-16(23)6-7-19-17(25)10-15-18(26)20-8-9-24(15)11-14-5-4-13(2)27-14/h4-5,12,15H,3,6-11H2,1-2H3,(H,19,25)(H,20,26)
• InChIKey: KRYPNQNDVYIOHT-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-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.416929
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.9123194
• LogD (pH = 7.4): -1.2432883
• Log P: -1.2224572
• 摩尔折射率: 101.6793 cm^3
• 极化性: 37.9464 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: -1.05
• LOG S: -2.34
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 8