1-[1-cyclohexyl-3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase ID: 389015
• Molecular Formular: C18H20F2N4O
• Molecular Mass: 346.3744064
• Monoisotopic Mass: 346.16051772
• SMILES: c1(C2(CC2)C(=O)N)nc(nn1C1CCCCC1)c1cc(c(cc1)F)F
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1C1CCCCC1)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H20F2N4O/c19-13-7-6-11(10-14(13)20)15-22-17(18(8-9-18)16(21)25)24(23-15)12-4-2-1-3-5-12/h6-7,10,12H,1-5,8-9H2,(H2,21,25)
• InChIKey: NUCFEBOYFXFGFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-cyclohexyl-3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[2-cyclohexyl-5-(3,4-difluorophenyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• Synonyms: 1-[1-cyclohexyl-3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.631101
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.923624
• LogD (pH = 7.4): 3.9236288
• Log P: 3.9236288
• Molar Refractivity: 110.8739 cm^3
• Polarizability: 33.99816 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.81
• LOG S: -4.12
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4