1,5-dimethyl-2-phenyl-4-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazol-2-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 389418
• Molecular Formular: C20H21N7O
• Molecular Mass: 375.42704
• Monoisotopic Mass: 375.18075833
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)c1n(Cc2n3c(nn2)CCC3)ccn1
• Canonical SMILES: Cc1c(c2nccn2Cc2nnc3n2CCC3)c(=O)n(n1C)c1ccccc1
• InChI: InChI=1S/C20H21N7O/c1-14-18(20(28)27(24(14)2)15-7-4-3-5-8-15)19-21-10-12-25(19)13-17-23-22-16-9-6-11-26(16)17/h3-5,7-8,10,12H,6,9,11,13H2,1-2H3
• InChIKey: CVLOHAFEJIRJOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-2-phenyl-4-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazol-2-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-2-phenyl-4-(1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazol-2-yl)pyrazol-3-one
• Synonyms: 4-[1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1H-imidazol-2-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): 0.6590294
• LogD (pH = 7.4): 0.6622313
• Log P: 0.6622722
• Molar Refractivity: 107.5409 cm^3
• Polarizability: 39.3171 Å^3
• Polar Surface Area: 72.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.01
• LOG S: -3.26
• Polar Surface Area: 75.46 Å^2
• Rotatable Bonds: 4