tert-butyl 3-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate

• ChemBase编号: 55895
• 分子式: C16H24N6O2S
• 平均质量: 364.46576
• 单一同位素质量: 364.16814504
• SMILES: C1CN(Cc2c1n(nc2c1nnc(n1CC)S)C)C(=O)OC(C)(C)C
• Canonical SMILES: CCn1c(S)nnc1c1nn(c2c1CN(CC2)C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C16H24N6O2S/c1-6-22-13(17-18-14(22)25)12-10-9-21(15(23)24-16(2,3)4)8-7-11(10)20(5)19-12/h6-9H2,1-5H3,(H,18,25)
• InChIKey: RTMKBFMKHHCMEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(4-ethyl-5-sulfanyl-4H-1,2,4-triazol-3-yl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• IUPAC传统名: tert-butyl 3-(4-ethyl-5-sulfanyl-1,2,4-triazol-3-yl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carboxylate
• 别名: tert-Butyl 3-(4-ethyl-5-mercapto-4H-1,2,4-triazol-3-yl)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridine-5(4H)-carboxylic acid

登记号

• MDL号: MFCD12028370
• PubChem SID: 162060658
• PubChem CID: 25220742

理论计算性质

• Acid pKa: 7.690077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6607755
• LogD (pH = 7.4): 1.4919695
• Log P: 1.663476
• 摩尔折射率: 121.531 cm^3
• 极化性: 37.72169 Å^3
• 极化表面积: 78.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false