N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

• ChemBase ID: 552473
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: n1c([nH]nc1CNC(=O)CC(c1c(C)cccc1)c1ccccc1)N
• Canonical SMILES: O=C(CC(c1ccccc1C)c1ccccc1)NCc1n[nH]c(n1)N
• InChI: InChI=1S/C19H21N5O/c1-13-7-5-6-10-15(13)16(14-8-3-2-4-9-14)11-18(25)21-12-17-22-19(20)24-23-17/h2-10,16H,11-12H2,1H3,(H,21,25)(H3,20,22,23,24)
• InChIKey: IKRCLQIDLMRWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• IUPAC Traditional name: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide
• Synonyms: N-[(5-amino-1H-1,2,4-triazol-3-yl)methyl]-3-(2-methylphenyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367689
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.1995544
• LogD (pH = 7.4): 3.1724494
• Log P: 3.2157698
• Molar Refractivity: 99.5288 cm^3
• Polarizability: 36.909256 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.01
• LOG S: -3.36
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 6