N,N-bis(prop-2-en-1-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide

• ChemBase编号: 846054
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(C(=O)N2CCN(CC(=O)N(CC=C)CC=C)CC2)nc[nH]n1
• Canonical SMILES: C=CCN(C(=O)CN1CCN(CC1)C(=O)c1n[nH]cn1)CC=C
• InChI: InChI=1S/C15H22N6O2/c1-3-5-20(6-4-2)13(22)11-19-7-9-21(10-8-19)15(23)14-16-12-17-18-14/h3-4,12H,1-2,5-11H2,(H,16,17,18)
• InChIKey: IPHKMAFSFLJKHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(prop-2-en-1-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• IUPAC传统名: N,N-bis(prop-2-en-1-yl)-2-[4-(1H-1,2,4-triazole-3-carbonyl)piperazin-1-yl]acetamide
• 别名: N,N-diallyl-2-[4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazin-1-yl]acetamide

理论计算性质

JChem

• Acid pKa: 8.227044
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2544858
• LogD (pH = 7.4): -0.017214693
• Log P: 0.04741539
• 摩尔折射率: 89.5279 cm^3
• 极化性: 32.76402 Å^3
• 极化表面积: 85.43 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: 5
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.02
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 7