3-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-N-cyclopentylpropanamide

• ChemBase ID: 660567
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: n1(nc(nc1CCC(=O)NC1CCCC1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C(NC1CCCC1)CCc1nc(nn1Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C18H23ClN4O/c1-13-20-17(9-10-18(24)21-16-7-2-3-8-16)23(22-13)12-14-5-4-6-15(19)11-14/h4-6,11,16H,2-3,7-10,12H2,1H3,(H,21,24)
• InChIKey: YHPKOFXCUSHLAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-N-cyclopentylpropanamide
• IUPAC Traditional name: 3-{2-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}-N-cyclopentylpropanamide
• Synonyms: 3-[1-(3-chlorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]-N-cyclopentylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.711238
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1982846
• LogD (pH = 7.4): 3.19836
• Log P: 3.198361
• Molar Refractivity: 106.6434 cm^3
• Polarizability: 36.457375 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.91
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6