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

• ChemBase编号: 677272
• 分子式: C19H28N6O
• 平均质量: 356.46522
• 单一同位素质量: 356.23245955
• SMILES: n12c(nnc1C1CCOCC1)CN(CC2Cc1nc[nH]c1)CC=C(C)C
• Canonical SMILES: CC(=CCN1CC(Cc2c[nH]cn2)n2c(C1)nnc2C1CCOCC1)C
• InChI: InChI=1S/C19H28N6O/c1-14(2)3-6-24-11-17(9-16-10-20-13-21-16)25-18(12-24)22-23-19(25)15-4-7-26-8-5-15/h3,10,13,15,17H,4-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: PAGGNWGAKBNWLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-(3-methylbut-2-en-1-yl)-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-(3-methylbut-2-en-1-yl)-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-(3-methyl-2-buten-1-yl)-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: 14.33774
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0671493
• LogD (pH = 7.4): 0.72456694
• Log P: 0.8506099
• 摩尔折射率: 103.7508 cm^3
• 极化性: 38.739925 Å^3
• 极化表面积: 71.86 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.63
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5