N-[2-hydroxy-3-(piperazin-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 553607
• 分子式: C10H18N6O2
• 平均质量: 254.28892
• 单一同位素质量: 254.14912385
• SMILES: c1(C(=O)NCC(CN2CCNCC2)O)[nH]nnc1
• Canonical SMILES: OC(CN1CCNCC1)CNC(=O)c1cnn[nH]1
• InChI: InChI=1S/C10H18N6O2/c17-8(7-16-3-1-11-2-4-16)5-12-10(18)9-6-13-15-14-9/h6,8,11,17H,1-5,7H2,(H,12,18)(H,13,14,15)
• InChIKey: LROZONMGZXDECM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-[2-hydroxy-3-(piperazin-1-yl)propyl]-3H-1,2,3-triazole-4-carboxamide
• 别名: N-[2-hydroxy-3-(1-piperazinyl)propyl]-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1579924
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.713628
• LogD (pH = 7.4): -4.0272484
• Log P: -4.0035276
• 摩尔折射率: 66.692 cm^3
• 极化性: 25.024296 Å^3
• 极化表面积: 106.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -1.0
• LOG S: -1.51
• 极化表面积: 106.17 Å^2
• 可自由旋转的化学键: 5