7-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 666633
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(c3nc[nH]n3)cccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H15N7O2/c17-14(24)12-7-18-13-8-22(5-6-23(12)13)16(25)11-4-2-1-3-10(11)15-19-9-20-21-15/h1-4,7,9H,5-6,8H2,(H2,17,24)(H,19,20,21)
• InChIKey: ORGULWHKBPYQTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.82235
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.36579704
• LogD (pH = 7.4): -0.35264328
• Log P: -0.33644608
• 摩尔折射率: 101.9804 cm^3
• 极化性: 33.46499 Å^3
• 极化表面积: 122.79 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: 2
• Log P: 0.01
• LOG S: -2.98
• 极化表面积: 122.79 Å^2
• 可自由旋转的化学键: 3