5,6-dichloro-2-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-1H-1,3-benzodiazole

• ChemBase ID: 776382
• Molecular Formular: C15H12Cl2N6
• Molecular Mass: 347.20198
• Monoisotopic Mass: 346.05004977
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)Cl)Cl)c(n(c(c1)C)n1cnnc1)C
• Canonical SMILES: Clc1cc2[nH]c(nc2cc1Cl)c1cc(n(c1C)n1cnnc1)C
• InChI: InChI=1S/C15H12Cl2N6/c1-8-3-10(9(2)23(8)22-6-18-19-7-22)15-20-13-4-11(16)12(17)5-14(13)21-15/h3-7H,1-2H3,(H,20,21)
• InChIKey: YLCJKMDAFCZHFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dichloro-2-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5,6-dichloro-2-[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]-1H-1,3-benzodiazole
• Synonyms: 5,6-dichloro-2-[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.98932
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8866502
• LogD (pH = 7.4): 1.9670507
• Log P: 1.9682869
• Molar Refractivity: 105.1883 cm^3
• Polarizability: 35.432404 Å^3
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -4.89
• Polar Surface Area: 64.32 Å^2
• Rotatable Bonds: 2