1-(1H-indazol-4-yl)-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase ID: 477097
• Molecular Formular: C15H19N7O2
• Molecular Mass: 329.35706
• Monoisotopic Mass: 329.16002288
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)Nc1c2c([nH]nc2)ccc1)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1cccc2c1cn[nH]2)C
• InChI: InChI=1S/C15H19N7O2/c1-10(14-21-17-9-22(14)6-7-24-2)18-15(23)19-12-4-3-5-13-11(12)8-16-20-13/h3-5,8-10H,6-7H2,1-2H3,(H,16,20)(H2,18,19,23)
• InChIKey: HONQQJUZQZCKMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-4-yl)-3-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC Traditional name: 1-(1H-indazol-4-yl)-3-{1-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}urea
• Synonyms: N-1H-indazol-4-yl-N'-{1-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.871709
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.111793585
• LogD (pH = 7.4): -0.11168448
• Log P: -0.11166873
• Molar Refractivity: 92.0542 cm^3
• Polarizability: 34.18048 Å^3
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.38
• LOG S: -1.93
• Polar Surface Area: 109.75 Å^2
• Rotatable Bonds: 6