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

• ChemBase ID: 525476
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n1c([nH]nc1CCC(=O)N(Cc1c(OC)cccc1)CCC)N
• Canonical SMILES: CCCN(C(=O)CCc1n[nH]c(n1)N)Cc1ccccc1OC
• InChI: InChI=1S/C16H23N5O2/c1-3-10-21(11-12-6-4-5-7-13(12)23-2)15(22)9-8-14-18-16(17)20-19-14/h4-7H,3,8-11H2,1-2H3,(H3,17,18,19,20)
• InChIKey: LBCUYPZLJCURRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454674
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8718281
• LogD (pH = 7.4): 1.8678838
• Log P: 1.9039216
• Molar Refractivity: 90.5749 cm^3
• Polarizability: 33.610256 Å^3
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.18
• LOG S: -2.52
• Polar Surface Area: 97.13 Å^2
• Rotatable Bonds: 8