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

• ChemBase编号: 549487
• 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(n3ncnc3)cccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccccc1n1cncn1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H15N7O2/c17-15(24)13-7-19-14-8-21(5-6-22(13)14)16(25)11-3-1-2-4-12(11)23-10-18-9-20-23/h1-4,7,9-10H,5-6,8H2,(H2,17,24)
• InChIKey: IPMQSQQCVXMYHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8725605
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.85611814
• LogD (pH = 7.4): -0.82787514
• Log P: -0.8275008
• 摩尔折射率: 91.2436 cm^3
• 极化性: 33.45885 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: -0.14
• LOG S: -2.85
• 极化表面积: 111.93 Å^2
• 可自由旋转的化学键: 3