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

• ChemBase ID: 671948
• Molecular Formular: C21H27FN6O2
• Molecular Mass: 414.4764832
• Monoisotopic Mass: 414.21795235
• SMILES: c1(nnn(c1)CCN1CCN(C(=O)/C=C\c2cc(F)ccc2)CC1)C(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)CCN1CCN(CC1)C(=O)/C=C\c1cccc(c1)F)C
• InChI: InChI=1S/C21H27FN6O2/c1-16(2)23-21(30)19-15-28(25-24-19)13-10-26-8-11-27(12-9-26)20(29)7-6-17-4-3-5-18(22)14-17/h3-7,14-16H,8-13H2,1-2H3,(H,23,30)/b7-6-
• InChIKey: RNJMSBLOIHJXLI-SREVYHEPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.848022
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8106592
• LogD (pH = 7.4): 1.7973388
• Log P: 1.848572
• Molar Refractivity: 125.0619 cm^3
• Polarizability: 42.260292 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.08
• LOG S: -4.06
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 6