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

• ChemBase ID: 744688
• Molecular Formular: C21H24N6O2
• Molecular Mass: 392.45426
• Monoisotopic Mass: 392.19607404
• SMILES: c1(nnn(c1)CCNC(=O)CCc1cnccc1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(CCc1cccnc1)NCCn1nnc(c1)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C21H24N6O2/c1-26(15-18-6-3-2-4-7-18)21(29)19-16-27(25-24-19)13-12-23-20(28)10-9-17-8-5-11-22-14-17/h2-8,11,14,16H,9-10,12-13,15H2,1H3,(H,23,28)
• InChIKey: NCXBSWLVSMXLSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.994179
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4197328
• LogD (pH = 7.4): 1.5103226
• Log P: 1.5116447
• Molar Refractivity: 120.9904 cm^3
• Polarizability: 41.49994 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -4.06
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 9