N-(1-methoxypropan-2-yl)-N-[(2-methylphenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

• ChemBase ID: 500591
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(c2nc(C(=O)N(Cc3c(C)cccc3)C(COC)C)ccc2)cnnc1
• Canonical SMILES: COCC(N(C(=O)c1cccc(n1)n1cnnc1)Cc1ccccc1C)C
• InChI: InChI=1S/C20H23N5O2/c1-15-7-4-5-8-17(15)11-25(16(2)12-27-3)20(26)18-9-6-10-19(23-18)24-13-21-22-14-24/h4-10,13-14,16H,11-12H2,1-3H3
• InChIKey: DKBLQEOVWFIVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methoxypropan-2-yl)-N-[(2-methylphenyl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(1-methoxypropan-2-yl)-N-[(2-methylphenyl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-2-carboxamide
• Synonyms: N-(2-methoxy-1-methylethyl)-N-(2-methylbenzyl)-6-(4H-1,2,4-triazol-4-yl)pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4439788
• LogD (pH = 7.4): 2.4440792
• Log P: 2.4440806
• Molar Refractivity: 115.9951 cm^3
• Polarizability: 39.067444 Å^3
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.27
• LOG S: -2.95
• Polar Surface Area: 73.14 Å^2
• Rotatable Bonds: 7