2-(2-methoxyphenyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine

• ChemBase编号: 768590
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1ccccc1C1CCCN1C(=O)c1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N4O2/c1-24-17-7-3-2-5-14(17)16-6-4-9-21(16)18(23)15-11-13-12-19-8-10-22(13)20-15/h2-3,5,7,11,16,19H,4,6,8-10,12H2,1H3
• InChIKey: YEAXXTGRWWHNAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyphenyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• IUPAC传统名: 2-(2-methoxyphenyl)-1-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}pyrrolidine
• 别名: 2-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28426605
• LogD (pH = 7.4): 1.2068927
• Log P: 1.42414
• 摩尔折射率: 102.9047 cm^3
• 极化性: 34.968864 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -2.68
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3