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

• ChemBase编号: 454733
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(nn2c(c1)CN(C(=O)C(CCC)C)CC2)C(=O)OC
• Canonical SMILES: CCCC(C(=O)N1CCn2c(C1)cc(n2)C(=O)OC)C
• InChI: InChI=1S/C14H21N3O3/c1-4-5-10(2)13(18)16-6-7-17-11(9-16)8-12(15-17)14(19)20-3/h8,10H,4-7,9H2,1-3H3
• InChIKey: SAVBAVYLFFZUPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-methylpentanoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(2-methylpentanoyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(2-methylpentanoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

Provided by Chembridge

• Log P: 1.16
• LOG S: -2.23
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 85.7405 cm^3
• 极化性: 28.664572 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6398594
• LogD (pH = 7.4): 1.6398599
• Log P: 1.6398599