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

• ChemBase ID: 703430
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: C1(c2nc(nn2CC(O)CC)c2ccc(cc2)Cl)(CC1)C(=O)N
• Canonical SMILES: CCC(Cn1nc(nc1C1(CC1)C(=O)N)c1ccc(cc1)Cl)O
• InChI: InChI=1S/C16H19ClN4O2/c1-2-12(22)9-21-15(16(7-8-16)14(18)23)19-13(20-21)10-3-5-11(17)6-4-10/h3-6,12,22H,2,7-9H2,1H3,(H2,18,23)
• InChIKey: PLRXLOSORBLWIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.598114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7091277
• LogD (pH = 7.4): 2.7091327
• Log P: 2.7091327
• Molar Refractivity: 109.4668 cm^3
• Polarizability: 34.175537 Å^3
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.38
• LOG S: -2.82
• Polar Surface Area: 94.03 Å^2
• Rotatable Bonds: 6