1-benzyl-N-(butan-2-yl)-5-methyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 479956
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(nnn(c1C)Cc1ccccc1)C(=O)N(Cc1ccncc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)c1nnn(c1C)Cc1ccccc1)Cc1ccncc1)C
• InChI: InChI=1S/C21H25N5O/c1-4-16(2)25(14-19-10-12-22-13-11-19)21(27)20-17(3)26(24-23-20)15-18-8-6-5-7-9-18/h5-13,16H,4,14-15H2,1-3H3
• InChIKey: XFAIHFHRNYJLGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-(butan-2-yl)-5-methyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-benzyl-5-methyl-N-(pyridin-4-ylmethyl)-N-(sec-butyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-benzyl-N-(sec-butyl)-5-methyl-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3212154
• LogD (pH = 7.4): 3.4291937
• Log P: 3.4308133
• Molar Refractivity: 117.7276 cm^3
• Polarizability: 40.117714 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -2.67
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 7