2-{1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}pyrazine

• ChemBase编号: 524763
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(n(nc1C1CCOCC1)CCc1[nH]cnc1)c1nccnc1
• Canonical SMILES: O1CCC(CC1)c1nn(c(n1)c1cnccn1)CCc1cnc[nH]1
• InChI: InChI=1S/C16H19N7O/c1(13-9-18-11-20-13)6-23-16(14-10-17-4-5-19-14)21-15(22-23)12-2-7-24-8-3-12/h4-5,9-12H,1-3,6-8H2,(H,18,20)
• InChIKey: INZFSEWAQSJRCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(1H-imidazol-5-yl)ethyl]-3-(oxan-4-yl)-1H-1,2,4-triazol-5-yl}pyrazine
• IUPAC传统名: 2-{2-[2-(3H-imidazol-4-yl)ethyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl}pyrazine
• 别名: 2-[1-[2-(1H-imidazol-5-yl)ethyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]pyrazine

理论计算性质

JChem

• Acid pKa: 13.432264
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.75393665
• LogD (pH = 7.4): -0.22839615
• Log P: -0.050935708
• 摩尔折射率: 110.2367 cm^3
• 极化性: 33.79168 Å^3
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.14
• LOG S: -3.0
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 5