1-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

• ChemBase编号: 607428
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n12c(nnc1C1CCOCC1)CN(C(=O)CC)CC2Cc1nc[nH]c1
• Canonical SMILES: CCC(=O)N1CC(Cc2c[nH]cn2)n2c(C1)nnc2C1CCOCC1
• InChI: InChI=1S/C17H24N6O2/c1-2-16(24)22-9-14(7-13-8-18-11-19-13)23-15(10-22)20-21-17(23)12-3-5-25-6-4-12/h8,11-12,14H,2-7,9-10H2,1H3,(H,18,19)
• InChIKey: WGBCLTKHJQYVJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
• IUPAC传统名: 1-[5-(1H-imidazol-4-ylmethyl)-3-(oxan-4-yl)-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
• 别名: 5-(1H-imidazol-4-ylmethyl)-7-propionyl-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: 13.093789
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3670911
• LogD (pH = 7.4): -0.6338178
• Log P: -0.583206
• 摩尔折射率: 93.5307 cm^3
• 极化性: 35.185226 Å^3
• 极化表面积: 88.93 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: 5
• 质子供体: 1
• Log P: -0.98
• LOG S: -2.18
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 4