methyl 5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 730579
• 分子式: C15H18N6O3
• 平均质量: 330.34182
• 单一同位素质量: 330.14403847
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C15H18N6O3/c1-24-15(23)11-8-10-9-19(6-7-21(10)18-11)14(22)13-17-16-12-4-2-3-5-20(12)13/h8H,2-7,9H2,1H3
• InChIKey: GQHSOEKUZJHECL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylcarbonyl)-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: 0
• LogD (pH = 5.5): -0.3217589
• LogD (pH = 7.4): -0.32169035
• Log P: -0.3216895
• 摩尔折射率: 97.4895 cm^3
• 极化性: 31.37173 Å^3
• 极化表面积: 95.14 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: 6
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.46
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 3