methyl 1-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase编号: 122278
• 分子式: C9H12N6O2S
• 平均质量: 268.29558
• 单一同位素质量: 268.07424465
• SMILES: n1(c(nnc1C)SCn1nc(cc1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ccn(n1)CSc1nnc(n1N)C
• InChI: InChI=1S/C9H12N6O2S/c1-6-11-12-9(15(6)10)18-5-14-4-3-7(13-14)8(16)17-2/h3-4H,5,10H2,1-2H3
• InChIKey: HVINESRDECREIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{[(4-amino-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC传统名: methyl 1-{[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]methyl}pyrazole-3-carboxylate
• 别名: methyl 1-(((4-amino-5-methyl-4H-1,2,4-triazol-3-yl)thio)methyl)-1H-pyrazole-3-carboxylate

登记号

• PubChem SID: 162216631
• PubChem CID: 7018679

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.57159275
• LogD (pH = 7.4): -0.5714791
• Log P: -0.57147765
• 摩尔折射率: 81.5863 cm^3
• 极化性: 25.048834 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true