7-[3-(2-hydroxyphenyl)propanoyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 355916
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(n2c(nc1)CN(C(=O)CCc1c(O)cccc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)CCc1ccccc1O
• InChI: InChI=1S/C16H18N4O3/c17-16(23)12-9-18-14-10-19(7-8-20(12)14)15(22)6-5-11-3-1-2-4-13(11)21/h1-4,9,21H,5-8,10H2,(H2,17,23)
• InChIKey: RFAZOMLAZAFWOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.36588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1342273
• LogD (pH = 7.4): -0.11064904
• Log P: -0.10563095
• 摩尔折射率: 84.3411 cm^3
• 极化性: 31.752842 Å^3
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.6
• LOG S: -1.71
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 4