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

• ChemBase编号: 818196
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: Cc1cc(c(o1)c1ccccc1)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C19H18N4O3/c1-12-9-14(17(26-12)13-5-3-2-4-6-13)19(25)22-7-8-23-15(18(20)24)10-21-16(23)11-22/h2-6,9-10H,7-8,11H2,1H3,(H2,20,24)
• InChIKey: OWVSGTRTJAQYSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-methyl-2-phenylfuran-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(5-methyl-2-phenylfuran-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(5-methyl-2-phenyl-3-furoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6517127
• LogD (pH = 7.4): 0.67986053
• Log P: 0.68023366
• 摩尔折射率: 96.3846 cm^3
• 极化性: 36.79654 Å^3
• 极化表面积: 94.36 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: 2.02
• LOG S: -3.48
• 极化表面积: 94.36 Å^2
• 可自由旋转的化学键: 3