7-[5-(4-methylphenyl)furan-2-carbonyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 530294
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c1(n2c(nc1)CN(C(=O)c1oc(cc1)c1ccc(cc1)C)CC2)C(=O)N
• Canonical SMILES: Cc1ccc(cc1)c1ccc(o1)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C19H18N4O3/c1-12-2-4-13(5-3-12)15-6-7-16(26-15)19(25)22-8-9-23-14(18(20)24)10-21-17(23)11-22/h2-7,10H,8-9,11H2,1H3,(H2,20,24)
• InChIKey: WOXOBSVMFPBUFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8855756
• LogD (pH = 7.4): 0.91372174
• Log P: 0.91409487
• 摩尔折射率: 96.1536 cm^3
• 极化性: 36.79591 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