N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide

• ChemBase ID: 641697
• Molecular Formular: C21H23N5O3
• Molecular Mass: 393.43902
• Monoisotopic Mass: 393.18008962
• SMILES: n1c([nH]nc1)c1ccc(C(=O)Nc2cc(c(NC(=O)C(C)(C)C)cc2)OC)cc1
• Canonical SMILES: COc1cc(ccc1NC(=O)C(C)(C)C)NC(=O)c1ccc(cc1)c1ncn[nH]1
• InChI: InChI=1S/C21H23N5O3/c1-21(2,3)20(28)25-16-10-9-15(11-17(16)29-4)24-19(27)14-7-5-13(6-8-14)18-22-12-23-26-18/h5-12H,1-4H3,(H,24,27)(H,25,28)(H,22,23,26)
• InChIKey: SUACUNKQOVAZKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-(1H-1,2,4-triazol-5-yl)benzamide
• IUPAC Traditional name: N-[4-(2,2-dimethylpropanamido)-3-methoxyphenyl]-4-(2H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-{4-[(2,2-dimethylpropanoyl)amino]-3-methoxyphenyl}-4-(1H-1,2,4-triazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.242238
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.586269
• LogD (pH = 7.4): 3.5303125
• Log P: 3.5871408
• Molar Refractivity: 124.5832 cm^3
• Polarizability: 42.055984 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.18
• LOG S: -3.93
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6