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

• ChemBase编号: 122282
• 分子式: C10H14N6O2S
• 平均质量: 282.32216
• 单一同位素质量: 282.08989472
• SMILES: n1(c(nnc1CC)SCn1nc(cc1)C(=O)OC)N
• Canonical SMILES: COC(=O)c1ccn(n1)CSc1nnc(n1N)CC
• InChI: InChI=1S/C10H14N6O2S/c1-3-8-12-13-10(16(8)11)19-6-15-5-4-7(14-15)9(17)18-2/h4-5H,3,6,11H2,1-2H3
• InChIKey: QMFDZGCKXKMBEQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216635
• PubChem CID: 7018681

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.12896056
• LogD (pH = 7.4): 0.12905696
• Log P: 0.12905818
• 摩尔折射率: 86.2132 cm^3
• 极化性: 26.870579 Å^3
• 极化表面积: 100.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true