7-{3-[(4-fluorophenyl)formamido]propanoyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 404075
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: c1(n2c(nc1)CN(C(=O)CCNC(=O)c1ccc(cc1)F)CC2)C(=O)N
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCC(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C17H18FN5O3/c18-12-3-1-11(2-4-12)17(26)20-6-5-15(24)22-7-8-23-13(16(19)25)9-21-14(23)10-22/h1-4,9H,5-8,10H2,(H2,19,25)(H,20,26)
• InChIKey: AAHAEONLWHUVIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{3-[(4-fluorophenyl)formamido]propanoyl}-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-{3-[(4-fluorophenyl)formamido]propanoyl}-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-{3-[(4-fluorobenzoyl)amino]propanoyl}-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.819736
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.980906
• LogD (pH = 7.4): -0.9527416
• Log P: -0.95236826
• 摩尔折射率: 91.4271 cm^3
• 极化性: 33.760242 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.06
• LOG S: -3.08
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5