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

• ChemBase ID: 669611
• Molecular Formular: C16H18N8
• Molecular Mass: 322.36772
• Monoisotopic Mass: 322.16544262
• SMILES: c1(c2nc3c([nH]2)cccc3)nnn(c1)CCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCn1nnc(c1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H18N8/c1-11-17-12(2)24(21-11)9-5-8-23-10-15(20-22-23)16-18-13-6-3-4-7-14(13)19-16/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,19)
• InChIKey: YFRFVYZXTZQHSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-1,2,3-triazol-4-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-1H-1,2,3-triazol-4-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.891121
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8564026
• LogD (pH = 7.4): 1.8639362
• Log P: 1.8652503
• Molar Refractivity: 123.0555 cm^3
• Polarizability: 35.267483 Å^3
• Polar Surface Area: 90.1 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: 0.59
• LOG S: -2.06
• Polar Surface Area: 90.1 Å^2
• Rotatable Bonds: 5