1-(2-{4-[1-(2-fluorophenyl)propan-2-yl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 667095
• Molecular Formular: C21H31FN6O
• Molecular Mass: 402.5088432
• Monoisotopic Mass: 402.25433786
• SMILES: c1(nnn(c1)CCN1CCN(C(Cc2c(F)cccc2)C)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(Cc1ccccc1F)C)C
• InChI: InChI=1S/C21H31FN6O/c1-16(2)23-21(29)20-15-28(25-24-20)13-10-26-8-11-27(12-9-26)17(3)14-18-6-4-5-7-19(18)22/h4-7,15-17H,8-14H2,1-3H3,(H,23,29)
• InChIKey: CKADBAYSFLXOEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[1-(2-fluorophenyl)propan-2-yl]piperazin-1-yl}ethyl)-N-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-(2-{4-[1-(2-fluorophenyl)propan-2-yl]piperazin-1-yl}ethyl)-N-isopropyl-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-{4-[2-(2-fluorophenyl)-1-methylethyl]-1-piperazinyl}ethyl)-N-isopropyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.848089
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18900925
• LogD (pH = 7.4): 1.9571979
• Log P: 2.691955
• Molar Refractivity: 124.1609 cm^3
• Polarizability: 42.63599 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 8

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.41
• LOG S: -2.91
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7