1-ethyl-2-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine

• ChemBase编号: 394716
• 分子式: C17H18N4O
• 平均质量: 294.35102
• 单一同位素质量: 294.14806122
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c2n(nc1)cccc2
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C17H18N4O/c1-2-14-16-7-5-8-19(16)10-11-20(14)17(22)13-12-18-21-9-4-3-6-15(13)21/h3-9,12,14H,2,10-11H2,1H3
• InChIKey: BRQNBDJQFJDACS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine
• IUPAC传统名: 1-ethyl-2-{pyrazolo[1,5-a]pyridine-3-carbonyl}-1H,3H,4H-pyrrolo[1,2-a]pyrazine
• 别名: 3-[(1-ethyl-3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-yl)carbonyl]pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5167718
• LogD (pH = 7.4): 2.5167823
• Log P: 2.5167823
• 摩尔折射率: 95.9691 cm^3
• 极化性: 32.5651 Å^3
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.47
• 极化表面积: 42.54 Å^2
• 可自由旋转的化学键: 2