3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]propanamide

• ChemBase ID: 418406
• Molecular Formular: C19H19ClN4O2
• Molecular Mass: 370.83276
• Monoisotopic Mass: 370.11965355
• SMILES: n1nc([nH]c1CNC(=O)CC(c1c(Cl)cccc1)c1cc(O)ccc1)C
• Canonical SMILES: O=C(CC(c1ccccc1Cl)c1cccc(c1)O)NCc1nnc([nH]1)C
• InChI: InChI=1S/C19H19ClN4O2/c1-12-22-18(24-23-12)11-21-19(26)10-16(13-5-4-6-14(25)9-13)15-7-2-3-8-17(15)20/h2-9,16,25H,10-11H2,1H3,(H,21,26)(H,22,23,24)
• InChIKey: RNHFXMPZOWOQOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]propanamide
• Synonyms: 3-(2-chlorophenyl)-3-(3-hydroxyphenyl)-N-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.385677
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.0346212
• LogD (pH = 7.4): 2.0309875
• Log P: 2.0353813
• Molar Refractivity: 101.6661 cm^3
• Polarizability: 38.27316 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.61
• LOG S: -4.93
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6