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

• ChemBase编号: 419983
• 分子式: C21H26N6O
• 平均质量: 378.47074
• 单一同位素质量: 378.21680948
• SMILES: n12c(nnc1C1CCOCC1)CN(CC2Cc1nc[nH]c1)Cc1ccccc1
• Canonical SMILES: O1CCC(CC1)c1nnc2n1C(CN(C2)Cc1ccccc1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H26N6O/c1-2-4-16(5-3-1)12-26-13-19(10-18-11-22-15-23-18)27-20(14-26)24-25-21(27)17-6-8-28-9-7-17/h1-5,11,15,17,19H,6-10,12-14H2,(H,22,23)
• InChIKey: KJSYXDFWGAGTGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[7-benzyl-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-benzyl-3-(oxan-4-yl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-5-yl]methyl}-1H-imidazole
• 别名: 7-benzyl-5-(1H-imidazol-4-ylmethyl)-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: 14.337739
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.51548636
• LogD (pH = 7.4): 1.1090555
• Log P: 1.2138369
• 摩尔折射率: 109.2452 cm^3
• 极化性: 41.203262 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: 0.66
• LOG S: -1.51
• 极化表面积: 71.86 Å^2
• 可自由旋转的化学键: 5