6-[6-hydroxy-4-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide

• ChemBase编号: 332515
• 分子式: C14H18N8O3
• 平均质量: 346.34452
• 单一同位素质量: 346.15018648
• SMILES: c1(C(=O)N2CC(CN(c3nc(C(=O)N)cnc3)CC2)O)n[nH]nc1C
• Canonical SMILES: OC1CN(CCN(C1)c1cncc(n1)C(=O)N)C(=O)c1n[nH]nc1C
• InChI: InChI=1S/C14H18N8O3/c1-8-12(19-20-18-8)14(25)22-3-2-21(6-9(23)7-22)11-5-16-4-10(17-11)13(15)24/h4-5,9,23H,2-3,6-7H2,1H3,(H2,15,24)(H,18,19,20)
• InChIKey: JEBKCDGZTVBQQA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[6-hydroxy-4-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide
• IUPAC传统名: 6-[6-hydroxy-4-(5-methyl-2H-1,2,3-triazole-4-carbonyl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide
• 别名: 6-{6-hydroxy-4-[(5-methyl-2H-1,2,3-triazol-4-yl)carbonyl]-1,4-diazepan-1-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.336969
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.1796124
• LogD (pH = 7.4): -2.1844177
• Log P: -2.1795492
• 摩尔折射率: 88.9825 cm^3
• 极化性: 31.962914 Å^3
• 极化表面积: 154.22 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: 7
• 质子供体: 3
• Log P: -2.71
• LOG S: -0.72
• 极化表面积: 154.22 Å^2
• 可自由旋转的化学键: 3