methyl 5-{2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]propanoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 736700
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(nn2c(c1)CN(C(=O)C(Cn1nc(nc1C)C)C)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)C(Cn1nc(nc1C)C)C
• InChI: InChI=1S/C16H22N6O3/c1-10(8-22-12(3)17-11(2)18-22)15(23)20-5-6-21-13(9-20)7-14(19-21)16(24)25-4/h7,10H,5-6,8-9H2,1-4H3
• InChIKey: UHHQDJOKMHSGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-{2-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]propanoyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-{2-[(dimethyl-1,2,4-triazol-1-yl)methyl]propanoyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-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): 0.13636091
• LogD (pH = 7.4): 0.13728191
• Log P: 0.13729367
• 摩尔折射率: 113.2525 cm^3
• 极化性: 34.08852 Å^3
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.05
• 极化表面积: 95.14 Å^2
• 可自由旋转的化学键: 5