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

• ChemBase编号: 640674
• 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)c1ccc(c3n[nH]cc3)cc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C17H16N6O2/c18-16(24)14-9-19-15-10-22(7-8-23(14)15)17(25)12-3-1-11(2-4-12)13-5-6-20-21-13/h1-6,9H,7-8,10H2,(H2,18,24)(H,20,21)
• InChIKey: VLUWWRGWDASUMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.819521
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08179064
• LogD (pH = 7.4): 0.11008499
• Log P: 0.110460006
• 摩尔折射率: 92.1594 cm^3
• 极化性: 34.967636 Å^3
• 极化表面积: 109.9 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: 2
• Log P: 0.57
• LOG S: -2.14
• 极化表面积: 109.9 Å^2
• 可自由旋转的化学键: 3