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

• ChemBase编号: 703497
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nn2c(c1)CN(Cc1n(ncc1)c1ccccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1ccnn1c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-25-18(24)17-11-16-13-21(9-10-22(16)20-17)12-15-7-8-19-23(15)14-5-3-2-4-6-14/h2-8,11H,9-10,12-13H2,1H3
• InChIKey: UOYAUCIVZNBYIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(1-phenyl-1H-pyrazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(2-phenylpyrazol-3-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(1-phenyl-1H-pyrazol-5-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): 1.0195148
• LogD (pH = 7.4): 1.9648684
• Log P: 2.010599
• 摩尔折射率: 105.9177 cm^3
• 极化性: 36.319317 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: 2.43
• LOG S: -2.73
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5