6-{6-hydroxy-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 678630
• 分子式: C14H18N8O3
• 平均质量: 346.34452
• 单一同位素质量: 346.15018648
• SMILES: n1c(C(=O)N)cncc1N1CC(CN(C(=O)Cn2ncnc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)c1cncc(n1)C(=O)N)C(=O)Cn1ncnc1
• InChI: InChI=1S/C14H18N8O3/c15-14(25)11-3-16-4-12(19-11)20-1-2-21(6-10(23)5-20)13(24)7-22-9-17-8-18-22/h3-4,8-10,23H,1-2,5-7H2,(H2,15,25)
• InChIKey: DTTYTJDZRNPTBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{6-hydroxy-4-[2-(1H-1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{6-hydroxy-4-[2-(1,2,4-triazol-1-yl)acetyl]-1,4-diazepan-1-yl}pyrazine-2-carboxamide
• 别名: 6-[6-hydroxy-4-(1H-1,2,4-triazol-1-ylacetyl)-1,4-diazepan-1-yl]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.1719
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.6637182
• LogD (pH = 7.4): -2.6635149
• Log P: -2.6635127
• 摩尔折射率: 99.0529 cm^3
• 极化性: 32.232777 Å^3
• 极化表面积: 143.36 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: 7
• 质子供体: 2
• Log P: -2.31
• LOG S: -1.06
• 极化表面积: 143.36 Å^2
• 可自由旋转的化学键: 4