7-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 852037
• 分子式: C16H15N7O2
• 平均质量: 337.336
• 单一同位素质量: 337.12872276
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C(c1cnnn1c1ccccc1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H15N7O2/c17-15(24)12-8-18-14-10-21(6-7-22(12)14)16(25)13-9-19-20-23(13)11-4-2-1-3-5-11/h1-5,8-9H,6-7,10H2,(H2,17,24)
• InChIKey: JWKQIVRLYNWYKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.87256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6303759
• LogD (pH = 7.4): -0.602229
• Log P: -0.6018559
• 摩尔折射率: 90.304 cm^3
• 极化性: 33.466705 Å^3
• 极化表面积: 111.93 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: 1
• Log P: 0.25
• LOG S: -3.19
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 3