4-{[7-methyl-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole

• ChemBase编号: 839136
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: n12c(nnc1C1CCOCC1)CN(CC2Cc1nc[nH]c1)C
• Canonical SMILES: CN1Cc2nnc(n2C(C1)Cc1nc[nH]c1)C1CCOCC1
• InChI: InChI=1S/C15H22N6O/c1-20-8-13(6-12-7-16-10-17-12)21-14(9-20)18-19-15(21)11-2-4-22-5-3-11/h7,10-11,13H,2-6,8-9H2,1H3,(H,16,17)
• InChIKey: HNNITKCAIXXTGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-methyl-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole
• IUPAC传统名: 4-{[7-methyl-3-(oxan-4-yl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole
• 别名: 5-(1H-imidazol-4-ylmethyl)-7-methyl-3-(tetrahydro-2H-pyran-4-yl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• Acid pKa: 14.337792
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2415874
• LogD (pH = 7.4): -0.9021348
• Log P: -0.5106362
• 摩尔折射率: 84.6326 cm^3
• 极化性: 31.635025 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -0.92
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 3