2-{1-[3-(morpholin-4-yl)propyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 857095
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: c1(c2nc3c([nH]2)cccc3)nnn(c1)CCCN1CCOCC1
• Canonical SMILES: O1CCN(CC1)CCCn1nnc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H20N6O/c1-2-5-14-13(4-1)17-16(18-14)15-12-22(20-19-15)7-3-6-21-8-10-23-11-9-21/h1-2,4-5,12H,3,6-11H2,(H,17,18)
• InChIKey: WHABXARZXQJVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(morpholin-4-yl)propyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[3-(morpholin-4-yl)propyl]-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole
• Synonyms: 2-[1-(3-morpholin-4-ylpropyl)-1H-1,2,3-triazol-4-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8926115
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.35054606
• LogD (pH = 7.4): 1.2613566
• Log P: 1.5772126
• Molar Refractivity: 108.9175 cm^3
• Polarizability: 35.164818 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.62
• LOG S: -1.0
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5