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

• ChemBase编号: 485677
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(ncc1)N)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1ccnc(c1)N
• InChI: InChI=1S/C14H15N5O3/c1-22-14(21)11-7-10-8-18(4-5-19(10)17-11)13(20)9-2-3-16-12(15)6-9/h2-3,6-7H,4-5,8H2,1H3,(H2,15,16)
• InChIKey: ZXRPHFPUDNCOLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.20888664
• LogD (pH = 7.4): -0.09248927
• Log P: -0.09076597
• 摩尔折射率: 90.8646 cm^3
• 极化性: 29.131277 Å^3
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.14
• LOG S: -2.82
• 极化表面积: 103.34 Å^2
• 可自由旋转的化学键: 3