methyl 5-[3-(1H-pyrazol-4-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 394193
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(c3c[nH]nc3)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)c1cccc(c1)c1cn[nH]c1
• InChI: InChI=1S/C18H17N5O3/c1-26-18(25)16-8-15-11-22(5-6-23(15)21-16)17(24)13-4-2-3-12(7-13)14-9-19-20-10-14/h2-4,7-10H,5-6,11H2,1H3,(H,19,20)
• InChIKey: CGDQAZUJXLMOGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(1H-pyrazol-4-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[3-(1H-pyrazol-4-yl)benzoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[3-(1H-pyrazol-4-yl)benzoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.546942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3127012
• LogD (pH = 7.4): 1.3127831
• Log P: 1.3127842
• 摩尔折射率: 106.8312 cm^3
• 极化性: 36.557438 Å^3
• 极化表面积: 93.11 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: 1
• Log P: 1.61
• LOG S: -3.13
• 极化表面积: 93.11 Å^2
• 可自由旋转的化学键: 4