1-ethyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 372038
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: n1c(NC(=O)N2C(c3n(ccc3)CC2)CC)snc1c1ccccc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5OS/c1-2-14-15-9-6-10-22(15)11-12-23(14)18(24)20-17-19-16(21-25-17)13-7-4-3-5-8-13/h3-10,14H,2,11-12H2,1H3,(H,19,20,21,24)
• InChIKey: KFZLKYMKKQKYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: 1-ethyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carboxamide
• 别名: 1-ethyl-N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3,4-dihydropyrrolo[1,2-a]pyrazine-2(1H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.199404
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3455844
• LogD (pH = 7.4): 4.3449287
• Log P: 4.345594
• 摩尔折射率: 110.4166 cm^3
• 极化性: 37.485783 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.67
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3