1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 844995
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(nnn(c1)CCNC(=O)c1cc(cc(c1)C)C)C(=O)NCc1ccncc1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)NCCn1nnc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C20H22N6O2/c1-14-9-15(2)11-17(10-14)19(27)22-7-8-26-13-18(24-25-26)20(28)23-12-16-3-5-21-6-4-16/h3-6,9-11,13H,7-8,12H2,1-2H3,(H,22,27)(H,23,28)
• InChIKey: QXVNAWAOLBRZLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-(pyridin-4-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-{2-[(3,5-dimethylphenyl)formamido]ethyl}-N-(pyridin-4-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: 1-{2-[(3,5-dimethylbenzoyl)amino]ethyl}-N-(4-pyridinylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.666886
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7803929
• LogD (pH = 7.4): 1.8884356
• Log P: 1.8900775
• Molar Refractivity: 117.5237 cm^3
• Polarizability: 39.298626 Å^3
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.25
• LOG S: -5.63
• Polar Surface Area: 101.8 Å^2
• Rotatable Bonds: 7