5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-(2,5-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase ID: 515410
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1c(ccc(c1)C)C)c1n(C2CC2)ccc1
• Canonical SMILES: Cc1ccc(c(c1)n1nc(nc1c1cccn1C1CC1)Cn1cncn1)C
• InChI: InChI=1S/C20H21N7/c1-14-5-6-15(2)18(10-14)27-20(17-4-3-9-26(17)16-7-8-16)23-19(24-27)11-25-13-21-12-22-25/h3-6,9-10,12-13,16H,7-8,11H2,1-2H3
• InChIKey: HKWFCDZCSHCWQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-(2,5-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(1-cyclopropylpyrrol-2-yl)-1-(2,5-dimethylphenyl)-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• Synonyms: 5-(1-cyclopropyl-1H-pyrrol-2-yl)-1-(2,5-dimethylphenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.729438
• LogD (pH = 7.4): 3.7296522
• Log P: 3.729655
• Molar Refractivity: 127.7228 cm^3
• Polarizability: 40.018505 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.89
• LOG S: -4.29
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 5