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

• ChemBase编号: 334275
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(n(cnn1)CCC)CNC(=O)CC1N(Cc2cocc2)CCNC1=O
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1C(=O)NCCN1Cc1cocc1
• InChI: InChI=1S/C17H24N6O3/c1-2-5-23-12-20-21-15(23)9-19-16(24)8-14-17(25)18-4-6-22(14)10-13-3-7-26-11-13/h3,7,11-12,14H,2,4-6,8-10H2,1H3,(H,18,25)(H,19,24)
• InChIKey: KYMVCGKAFTWIEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-3-oxopiperazin-2-yl]-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-[1-(3-furylmethyl)-3-oxo-2-piperazinyl]-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.834308
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5969042
• LogD (pH = 7.4): -1.0698335
• Log P: -1.05651
• 摩尔折射率: 96.4767 cm^3
• 极化性: 36.187183 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: -1.15
• LOG S: -2.16
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 8