5-[(2-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}ethyl)sulfanyl]-1H-1,2,3-triazole

• ChemBase ID: 434917
• Molecular Formular: C19H19N7S
• Molecular Mass: 377.46606
• Monoisotopic Mass: 377.14226464
• SMILES: c1(c2c(ncn2CCSc2[nH]nnc2)c2ccccc2)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(CCSc2cnn[nH]2)cnc1c1ccccc1
• InChI: InChI=1S/C19H19N7S/c1-2-8-26-13-16(11-22-26)19-18(15-6-4-3-5-7-15)20-14-25(19)9-10-27-17-12-21-24-23-17/h2-7,11-14H,1,8-10H2,(H,21,23,24)
• InChIKey: SSEQJXVAINFUPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(2-{4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}ethyl)sulfanyl]-1H-1,2,3-triazole
• IUPAC Traditional name: 4-[(2-{4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazol-1-yl}ethyl)sulfanyl]-3H-1,2,3-triazole
• Synonyms: 5-({2-[5-(1-allyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}thio)-1H-1,2,3-triazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.563687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8815486
• LogD (pH = 7.4): 2.7984054
• Log P: 3.0207157
• Molar Refractivity: 120.1023 cm^3
• Polarizability: 43.347717 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.2
• LOG S: -5.54
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 8