2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-6,7-dimethyl-1H-1,3-benzodiazole

• ChemBase ID: 627127
• Molecular Formular: C18H24N4
• Molecular Mass: 296.40996
• Monoisotopic Mass: 296.20009679
• SMILES: c1(c2[nH]c3c(n2)ccc(c3C)C)c(n(nc1C)C(C)(C)C)C
• Canonical SMILES: Cc1nn(c(c1c1[nH]c2c(n1)ccc(c2C)C)C)C(C)(C)C
• InChI: InChI=1S/C18H24N4/c1-10-8-9-14-16(11(10)2)20-17(19-14)15-12(3)21-22(13(15)4)18(5,6)7/h8-9H,1-7H3,(H,19,20)
• InChIKey: HZMSNJNWDHTUDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-6,7-dimethyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-tert-butyl-3,5-dimethylpyrazol-4-yl)-4,5-dimethyl-3H-1,3-benzodiazole
• Synonyms: 2-(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)-6,7-dimethyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.543488
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.841591
• LogD (pH = 7.4): 4.1186895
• Log P: 4.123868
• Molar Refractivity: 112.6027 cm^3
• Polarizability: 36.124275 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.1
• LOG S: -4.86
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2