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

• ChemBase编号: 704392
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: c1(nn2c(c1)CN(Cc1c(n3nccc3)ccc(c1)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1cc(C)ccc1n1cccn1
• InChI: InChI=1S/C19H21N5O2/c1-14-4-5-18(24-7-3-6-20-24)15(10-14)12-22-8-9-23-16(13-22)11-17(21-23)19(25)26-2/h3-7,10-11H,8-9,12-13H2,1-2H3
• InChIKey: FIKMNNGGABWBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]-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): 1.2999626
• LogD (pH = 7.4): 2.5097675
• Log P: 2.6040192
• 摩尔折射率: 111.0814 cm^3
• 极化性: 38.081566 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: 2.93
• LOG S: -3.26
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5