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

• ChemBase编号: 752854
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C(c2n(ccc2)CC1)CC
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C19H20N4O/c1-2-17-18-8-4-10-21(18)12-13-22(17)19(24)15-6-3-7-16(14-15)23-11-5-9-20-23/h3-11,14,17H,2,12-13H2,1H3
• InChIKey: AKBPOPSRVOVEHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0726063
• LogD (pH = 7.4): 3.0726628
• Log P: 3.0726635
• 摩尔折射率: 94.4109 cm^3
• 极化性: 36.017555 Å^3
• 极化表面积: 43.06 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: 2
• 质子供体: 0
• Log P: 2.93
• LOG S: -4.04
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 3