N-[(4-methylphenyl)methyl]-1-{2-[3-(pyridin-3-yl)propanamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 607786
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(nnn(c1)CCNC(=O)CCc1cnccc1)C(=O)NCc1ccc(cc1)C
• Canonical SMILES: O=C(CCc1cccnc1)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1S/C21H24N6O2/c1-16-4-6-18(7-5-16)14-24-21(29)19-15-27(26-25-19)12-11-23-20(28)9-8-17-3-2-10-22-13-17/h2-7,10,13,15H,8-9,11-12,14H2,1H3,(H,23,28)(H,24,29)
• InChIKey: CNQZKPCZSHICNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methylphenyl)methyl]-1-{2-[3-(pyridin-3-yl)propanamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4-methylphenyl)methyl]-1-{2-[3-(pyridin-3-yl)propanamido]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-(4-methylbenzyl)-1-(2-{[3-(3-pyridinyl)propanoyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.720198
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7094779
• LogD (pH = 7.4): 1.8000494
• Log P: 1.80139
• Molar Refractivity: 121.1349 cm^3
• Polarizability: 41.424026 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.75
• LOG S: -5.12
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 9