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

• ChemBase编号: 404420
• 分子式: C19H19FN4O
• 平均质量: 338.3787632
• 单一同位素质量: 338.15428947
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C19H19FN4O/c1-2-16-17-7-4-8-23(17)9-10-24(16)19(25)15-12-21-22-18(15)13-5-3-6-14(20)11-13/h3-8,11-12,16H,2,9-10H2,1H3,(H,21,22)
• InChIKey: XBFSDIPAMPXEJI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.492447
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4667797
• LogD (pH = 7.4): 3.466458
• Log P: 3.4668067
• 摩尔折射率: 94.7172 cm^3
• 极化性: 36.350998 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 3.18
• LOG S: -4.38
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 3