3-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-1H-1,2,4-triazole

• ChemBase编号: 430222
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: N1(C(=O)c2c(c3nc[nH]n3)cccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1ccccc1c1n[nH]cn1
• InChI: InChI=1S/C18H19N5O/c1-2-15-16-8-5-9-22(16)10-11-23(15)18(24)14-7-4-3-6-13(14)17-19-12-20-21-17/h3-9,12,15H,2,10-11H2,1H3,(H,19,20,21)
• InChIKey: GHMPRIGIXBZHFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}phenyl)-1H-1,2,4-triazole
• 别名: 1-ethyl-2-[2-(1H-1,2,4-triazol-3-yl)benzoyl]-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 8.821879
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.802785
• LogD (pH = 7.4): 2.7871938
• Log P: 2.8030267
• 摩尔折射率: 104.3218 cm^3
• 极化性: 35.14009 Å^3
• 极化表面积: 66.81 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: 1.97
• LOG S: -3.23
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3