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

• ChemBase ID: 674810
• Molecular Formular: C15H20N8O2
• Molecular Mass: 344.3717
• Monoisotopic Mass: 344.17092192
• SMILES: c1(n(cnn1)CCCOC)C(NC(=O)Nc1c2nn[nH]c2ccc1)C
• Canonical SMILES: CC(c1nncn1CCCOC)NC(=O)Nc1cccc2c1nn[nH]2
• InChI: InChI=1S/C15H20N8O2/c1-10(14-21-16-9-23(14)7-4-8-25-2)17-15(24)18-11-5-3-6-12-13(11)20-22-19-12/h3,5-6,9-10H,4,7-8H2,1-2H3,(H2,17,18,24)(H,19,20,22)
• InChIKey: DCBRSUJNGOFMFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.489557
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.047280863
• LogD (pH = 7.4): -0.0798465
• Log P: -0.046734504
• Molar Refractivity: 94.9046 cm^3
• Polarizability: 35.172962 Å^3
• Polar Surface Area: 122.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 0.12
• LOG S: -3.12
• Polar Surface Area: 122.64 Å^2
• Rotatable Bonds: 7