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

• ChemBase编号: 638222
• 分子式: C16H25N3O3
• 平均质量: 307.388
• 单一同位素质量: 307.18959168
• SMILES: c1(nn2c(c1)CN(CC2)CC1CC(OCC1)(C)C)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C16H25N3O3/c1-16(2)9-12(4-7-22-16)10-18-5-6-19-13(11-18)8-14(17-19)15(20)21-3/h8,12H,4-7,9-11H2,1-3H3
• InChIKey: UZITYKJRXKHKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[(2,2-dimethyloxan-4-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[(2,2-dimethyloxan-4-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[(2,2-dimethyltetrahydro-2H-pyran-4-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): -0.7039642
• LogD (pH = 7.4): 0.9762212
• Log P: 1.3992447
• 摩尔折射率: 95.4164 cm^3
• 极化性: 32.52778 Å^3
• 极化表面积: 56.59 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.08
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4