4,5-dimethyl-2-{3-[4-(1-methyl-1H-imidazol-2-yl)-1H-1,2,3-triazol-1-yl]propyl}-1H-1,3-benzodiazole

• ChemBase ID: 436529
• Molecular Formular: C18H21N7
• Molecular Mass: 335.40624
• Monoisotopic Mass: 335.18584371
• SMILES: c1(nnn(c1)CCCc1nc2c([nH]1)ccc(c2C)C)c1n(ccn1)C
• Canonical SMILES: Cc1ccc2c(c1C)nc([nH]2)CCCn1nnc(c1)c1nccn1C
• InChI: InChI=1S/C18H21N7/c1-12-6-7-14-17(13(12)2)21-16(20-14)5-4-9-25-11-15(22-23-25)18-19-8-10-24(18)3/h6-8,10-11H,4-5,9H2,1-3H3,(H,20,21)
• InChIKey: WFKAYMFCEWEQOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.288421
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9791222
• LogD (pH = 7.4): 3.0602884
• Log P: 3.172471
• Molar Refractivity: 118.2864 cm^3
• Polarizability: 37.92513 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.06
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5