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

• ChemBase编号: 493112
• 分子式: C17H19N3O4S
• 平均质量: 361.41546
• 单一同位素质量: 361.1096271
• SMILES: c1(nn2c(c1)CN(C(=O)c1sc(cc1)C1OCCC1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H19N3O4S/c1-23-17(22)12-9-11-10-19(6-7-20(11)18-12)16(21)15-5-4-14(25-15)13-3-2-8-24-13/h4-5,9,13H,2-3,6-8,10H2,1H3
• InChIKey: PAZVOLFEUWCKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[5-(oxolan-2-yl)thiophene-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[5-(tetrahydrofuran-2-yl)-2-thienyl]carbonyl}-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): 1.7480367
• LogD (pH = 7.4): 1.748037
• Log P: 1.748037
• 摩尔折射率: 103.4599 cm^3
• 极化性: 34.911835 Å^3
• 极化表面积: 73.66 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: 1.21
• LOG S: -2.87
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 4