1-(cyclopentylmethyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 642142
• 分子式: C13H21N5O
• 平均质量: 263.33874
• 单一同位素质量: 263.17461032
• SMILES: c1(C(=O)N2CCN(CC3CCCC3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1nc[nH]n1)N1CCN(CC1)CC1CCCC1
• InChI: InChI=1S/C13H21N5O/c19-13(12-14-10-15-16-12)18-7-5-17(6-8-18)9-11-3-1-2-4-11/h10-11H,1-9H2,(H,14,15,16)
• InChIKey: LGTLWOQXKGMMFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopentylmethyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(cyclopentylmethyl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-(cyclopentylmethyl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.360472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2465073
• LogD (pH = 7.4): 0.41218758
• Log P: 0.5835909
• 摩尔折射率: 74.6463 cm^3
• 极化性: 27.610703 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.73
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3