1-(prop-2-en-1-yl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-imidazol-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 831904
• Molecular Formular: C20H20N6
• Molecular Mass: 344.413
• Monoisotopic Mass: 344.17494467
• SMILES: c1(c2n(C3Cc4c([nH]nc4)CC3)ccn2)nc2c(n1CC=C)cccc2
• Canonical SMILES: C=CCn1c2ccccc2nc1c1nccn1C1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C20H20N6/c1-2-10-26-18-6-4-3-5-17(18)23-20(26)19-21-9-11-25(19)15-7-8-16-14(12-15)13-22-24-16/h2-6,9,11,13,15H,1,7-8,10,12H2,(H,22,24)
• InChIKey: YRNHMPYSDSSGPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1H-imidazol-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-(prop-2-en-1-yl)-2-[1-(4,5,6,7-tetrahydro-1H-indazol-5-yl)imidazol-2-yl]-1,3-benzodiazole
• Synonyms: 5-[2-(1-allyl-1H-benzimidazol-2-yl)-1H-imidazol-1-yl]-4,5,6,7-tetrahydro-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.33898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.283716
• LogD (pH = 7.4): 3.3467114
• Log P: 3.3475873
• Molar Refractivity: 122.6137 cm^3
• Polarizability: 39.151794 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.09
• LOG S: -5.2
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 4