methyl 5-{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 628194
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1n(c(cc1)C)c1cnccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C19H21N5O2/c1-14-5-6-16(24(14)15-4-3-7-20-11-15)12-22-8-9-23-17(13-22)10-18(21-23)19(25)26-2/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: NZCKPMNXEINNOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{[5-methyl-1-(pyridin-3-yl)pyrrol-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6409946
• LogD (pH = 7.4): 1.8130604
• Log P: 1.8681879
• 摩尔折射率: 120.3012 cm^3
• 极化性: 38.090576 Å^3
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.99
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5