4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole

• ChemBase ID: 370950
• Molecular Formular: C20H21N7
• Molecular Mass: 359.42764
• Monoisotopic Mass: 359.18584371
• SMILES: c1(n2c(nn1)CCC2)Cn1c(c(nc1)c1ccccc1)CCn1nccc1
• Canonical SMILES: c1ccc(cc1)c1ncn(c1CCn1cccn1)Cc1nnc2n1CCC2
• InChI: InChI=1S/C20H21N7/c1-2-6-16(7-3-1)20-17(9-13-26-11-5-10-22-26)25(15-21-20)14-19-24-23-18-8-4-12-27(18)19/h1-3,5-7,10-11,15H,4,8-9,12-14H2
• InChIKey: KYSZIJVVWFEJLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1H-imidazole
• IUPAC Traditional name: 4-phenyl-5-[2-(pyrazol-1-yl)ethyl]-1-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}imidazole
• Synonyms: 3-({4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}methyl)-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0210258
• LogD (pH = 7.4): 1.5207599
• Log P: 1.5362833
• Molar Refractivity: 116.2759 cm^3
• Polarizability: 39.944798 Å^3
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.45
• LOG S: -2.2
• Polar Surface Area: 66.35 Å^2
• Rotatable Bonds: 6