5-{cyclopropyl[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methyl-1H-1,2,4-triazole

• ChemBase ID: 456776
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: n1(c(c2[nH]nc(c2)C)c(nc1)c1ccccc1)C(c1ncnn1C)C1CC1
• Canonical SMILES: Cc1n[nH]c(c1)c1c(ncn1C(c1ncnn1C)C1CC1)c1ccccc1
• InChI: InChI=1S/C20H21N7/c1-13-10-16(25-24-13)19-17(14-6-4-3-5-7-14)22-12-27(19)18(15-8-9-15)20-21-11-23-26(20)2/h3-7,10-12,15,18H,8-9H2,1-2H3,(H,24,25)
• InChIKey: ZELZMRZRLPHXTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{cyclopropyl[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methyl-1H-1,2,4-triazole
• IUPAC Traditional name: 5-{cyclopropyl[5-(5-methyl-2H-pyrazol-3-yl)-4-phenylimidazol-1-yl]methyl}-1-methyl-1,2,4-triazole
• Synonyms: 5-{cyclopropyl[5-(3-methyl-1H-pyrazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methyl-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.735536
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4550543
• LogD (pH = 7.4): 2.5641952
• Log P: 2.5658228
• Molar Refractivity: 115.5482 cm^3
• Polarizability: 41.46382 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.46
• LOG S: -4.78
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 5