ethyl 4-(butylamino)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase ID: 130667
• Molecular Formular: C16H24N4O2
• Molecular Mass: 304.38736
• Monoisotopic Mass: 304.18992603
• SMILES: CCCCNc1c2cnn(c2nc(c1C(=O)OCC)C)CC
• Canonical SMILES: CCCCNc1c(C(=O)OCC)c(C)nc2c1cnn2CC
• InChI: InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)
• InChIKey: PCTRYMLLRKWXGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(butylamino)-1-ethyl-6-methyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC Traditional name: tracazolate
• Synonyms: Tracazolate; 4-(丁基氨基)-1-乙基-6-甲基-1H-吡唑并(3,4-b)吡啶-5-羧酸乙酯; 曲卡唑酯

Database IDs

• CAS Number: 41094-88-6
• EC Number: 255-214-9
• MDL Number: MFCD00069352
• PubChem SID: 162224945; 24277739
• PubChem CID: 5522

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8648903
• LogD (pH = 7.4): 2.8649132
• Log P: 2.8649135
• Molar Refractivity: 99.2662 cm^3
• Polarizability: 33.22078 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 0.1 M HCl: soluble; 0.1 M NaOH: slightly soluble; H2O: slightly soluble; methanol: soluble
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: analytical standard

DETAILS

Sigma Aldrich - T112

Biochem/physiol Actions
非苯二氮卓抗焦虑药，其镇静剂量与抗焦虑剂量之间存在很大差别。