1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 566331
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)N1CCN(C(=O)c2nc[nH]n2)CC1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)N1CCN(CC1)C(=O)c1n[nH]cn1
• InChI: InChI=1S/C17H24N8O2/c26-16(14-11-25(22-20-14)10-13-4-2-1-3-5-13)23-6-8-24(9-7-23)17(27)15-18-12-19-21-15/h11-13H,1-10H2,(H,18,19,21)
• InChIKey: RAWDASBMSMAZQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohexylmethyl)-1H-1,2,3-triazole-4-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-[1-(cyclohexylmethyl)-1,2,3-triazole-4-carbonyl]-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-{[1-(cyclohexylmethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.226198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6648437
• LogD (pH = 7.4): 0.6064422
• Log P: 0.665644
• 摩尔折射率: 111.0774 cm^3
• 极化性: 36.32543 Å^3
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.58
• LOG S: -1.88
• 极化表面积: 112.9 Å^2
• 可自由旋转的化学键: 4