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

• ChemBase ID: 696466
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1nnn(c1)Cc1n(C2CC2)cnc1
• Canonical SMILES: Cc1c(c2nnn(c2)Cc2cncn2C2CC2)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-14-19(20(28)27(24(14)2)16-6-4-3-5-7-16)18-12-25(23-22-18)11-17-10-21-13-26(17)15-8-9-15/h3-7,10,12-13,15H,8-9,11H2,1-2H3
• InChIKey: LJACDFVDXOXUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 4-{1-[(3-cyclopropylimidazol-4-yl)methyl]-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenylpyrazol-3-one
• Synonyms: 4-{1-[(1-cyclopropyl-1H-imidazol-5-yl)methyl]-1H-1,2,3-triazol-4-yl}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.0167984
• LogD (pH = 7.4): 1.4803897
• Log P: 1.535139
• Molar Refractivity: 117.3101 cm^3
• Polarizability: 39.388428 Å^3
• Polar Surface Area: 72.08 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: -0.42
• LOG S: -2.89
• Polar Surface Area: 75.46 Å^2
• Rotatable Bonds: 5