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

• ChemBase编号: 712255
• 分子式: C17H16N6O2
• 平均质量: 336.34794
• 单一同位素质量: 336.13347378
• SMILES: c1(n2c(nc1)CN(C(=O)c1c(n3nccc3)cccc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H16N6O2/c18-16(24)14-10-19-15-11-21(8-9-22(14)15)17(25)12-4-1-2-5-13(12)23-7-3-6-20-23/h1-7,10H,8-9,11H2,(H2,18,24)
• InChIKey: KQTLGAFCORJRQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(1H-pyrazol-1-yl)benzoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-[2-(pyrazol-1-yl)benzoyl]-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[2-(1H-pyrazol-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.16955833
• LogD (pH = 7.4): -0.14135501
• Log P: -0.14098117
• 摩尔折射率: 92.0695 cm^3
• 极化性: 34.311398 Å^3
• 极化表面积: 99.04 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.32
• 极化表面积: 99.04 Å^2
• 可自由旋转的化学键: 3