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

• ChemBase编号: 528476
• 分子式: C16H15N7O3
• 平均质量: 353.3354
• 单一同位素质量: 353.12363738
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc(n3cnnc3)ncc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2n(n1)CCN(C2)C(=O)c1ccnc(c1)n1cnnc1
• InChI: InChI=1S/C16H15N7O3/c1-26-16(25)13-7-12-8-21(4-5-23(12)20-13)15(24)11-2-3-17-14(6-11)22-9-18-19-10-22/h2-3,6-7,9-10H,4-5,8H2,1H3
• InChIKey: LEXBRCSTYFDVPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.45943287
• LogD (pH = 7.4): -0.45913103
• Log P: -0.4591272
• 摩尔折射率: 114.3288 cm^3
• 极化性: 33.567905 Å^3
• 极化表面积: 108.03 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: 7
• 质子供体: 0
• Log P: -1.04
• LOG S: -2.2
• 极化表面积: 108.03 Å^2
• 可自由旋转的化学键: 4