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

• ChemBase编号: 434763
• 分子式: C15H24N6O2
• 平均质量: 320.39006
• 单一同位素质量: 320.19607404
• SMILES: c1(C(=O)N2CCN(C(=O)C3N(C)CCCCC3)CC2)nc[nH]n1
• Canonical SMILES: CN1CCCCCC1C(=O)N1CCN(CC1)C(=O)c1nc[nH]n1
• InChI: InChI=1S/C15H24N6O2/c1-19-6-4-2-3-5-12(19)14(22)20-7-9-21(10-8-20)15(23)13-16-11-17-18-13/h11-12H,2-10H2,1H3,(H,16,17,18)
• InChIKey: WSEHUVHVOBAFPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.006645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.856824
• LogD (pH = 7.4): -1.1274477
• Log P: -0.7693635
• 摩尔折射率: 87.6908 cm^3
• 极化性: 32.542915 Å^3
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.03
• LOG S: -1.97
• 极化表面积: 85.43 Å^2
• 可自由旋转的化学键: 2