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

• ChemBase编号: 722563
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCn2c(C1C)ccc2
• InChI: InChI=1S/C18H17FN4O/c1-12-16-6-3-7-22(16)8-9-23(12)18(24)15-11-20-21-17(15)13-4-2-5-14(19)10-13/h2-7,10-12H,8-9H2,1H3,(H,20,21)
• InChIKey: AVOOKPHNXCIONE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.493886
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9442573
• LogD (pH = 7.4): 2.943937
• Log P: 2.9442844
• 摩尔折射率: 90.1932 cm^3
• 极化性: 34.510834 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.65
• LOG S: -3.83
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 2