4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(diphenylmethyl)-4H-1,2,4-triazole

• ChemBase ID: 688109
• Molecular Formular: C20H19N5
• Molecular Mass: 329.39836
• Monoisotopic Mass: 329.16404563
• SMILES: n1(c2n(nc(c2)C)C)c(nnc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1)n1cnnc1C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C20H19N5/c1-15-13-18(24(2)23-15)25-14-21-22-20(25)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,19H,1-2H3
• InChIKey: PWNPFTXWQHCMHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(diphenylmethyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(2,5-dimethylpyrazol-3-yl)-3-(diphenylmethyl)-1,2,4-triazole
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-5-yl)-3-(diphenylmethyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0496688
• LogD (pH = 7.4): 3.0585601
• Log P: 3.0586746
• Molar Refractivity: 120.8029 cm^3
• Polarizability: 37.13127 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.49
• LOG S: -4.58
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4