5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3-(3-methoxyphenyl)-1H-pyrazole

• ChemBase编号: 639606
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(C(=O)N2C(c3n(ccc3)CC2)CC)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: CCC1N(CCn2c1ccc2)C(=O)c1[nH]nc(c1)c1cccc(c1)OC
• InChI: InChI=1S/C20H22N4O2/c1-3-18-19-8-5-9-23(19)10-11-24(18)20(25)17-13-16(21-22-17)14-6-4-7-15(12-14)26-2/h4-9,12-13,18H,3,10-11H2,1-2H3,(H,21,22)
• InChIKey: SJYSOMFVBQBAHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-ethyl-1H,2H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-3-(3-methoxyphenyl)-1H-pyrazole
• IUPAC传统名: 3-{1-ethyl-1H,3H,4H-pyrrolo[1,2-a]pyrazine-2-carbonyl}-5-(3-methoxyphenyl)-2H-pyrazole
• 别名: 1-ethyl-2-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1,2,3,4-tetrahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.320232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0863543
• LogD (pH = 7.4): 3.0813746
• Log P: 3.0864346
• 摩尔折射率: 100.8415 cm^3
• 极化性: 39.221123 Å^3
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.98
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 4