methyl 5-(1,2,3-thiadiazol-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 539030
• 分子式: C11H13N5O2S
• 平均质量: 279.31822
• 单一同位素质量: 279.07899568
• SMILES: c1(nn2c(c1)CN(Cc1nnsc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)Cc1csnn1
• InChI: InChI=1S/C11H13N5O2S/c1-18-11(17)10-4-9-6-15(2-3-16(9)13-10)5-8-7-19-14-12-8/h4,7H,2-3,5-6H2,1H3
• InChIKey: DTHRFHGLGXZYFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(1,2,3-thiadiazol-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-(1,2,3-thiadiazol-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-(1,2,3-thiadiazol-4-ylmethyl)-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): 0.6699173
• LogD (pH = 7.4): 0.67492455
• Log P: 0.67498875
• 摩尔折射率: 81.4543 cm^3
• 极化性: 26.302036 Å^3
• 极化表面积: 73.14 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: 6
• 质子供体: 0
• Log P: 0.06
• LOG S: -1.59
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 4