7-[2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 355432
• 分子式: C16H15N7O3
• 平均质量: 353.3354
• 单一同位素质量: 353.12363738
• SMILES: n1(nnc2c(c1=O)cccc2)CC(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)Cn1nnc2c(c1=O)cccc2
• InChI: InChI=1S/C16H15N7O3/c17-15(25)12-7-18-13-8-21(5-6-22(12)13)14(24)9-23-16(26)10-3-1-2-4-11(10)19-20-23/h1-4,7H,5-6,8-9H2,(H2,17,25)
• InChIKey: PRJAHXKKXCOAFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(4-oxo-3,4-dihydro-1,2,3-benzotriazin-3-yl)acetyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(4-oxo-1,2,3-benzotriazin-3-yl)acetyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(4-oxo-1,2,3-benzotriazin-3(4H)-yl)acetyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.861568
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.3955212
• LogD (pH = 7.4): -0.36735815
• Log P: -0.36698478
• 摩尔折射率: 94.556 cm^3
• 极化性: 33.19316 Å^3
• 极化表面积: 126.25 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: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.69
• 极化表面积: 129.0 Å^2
• 可自由旋转的化学键: 3