N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

• ChemBase ID: 564872
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: n1(C(=O)c2c(NC(=O)CCc3nc(n[nH]3)C)cccc2)cnc2c1cccc2
• Canonical SMILES: O=C(Nc1ccccc1C(=O)n1cnc2c1cccc2)CCc1[nH]nc(n1)C
• InChI: InChI=1S/C20H18N6O2/c1-13-22-18(25-24-13)10-11-19(27)23-15-7-3-2-6-14(15)20(28)26-12-21-16-8-4-5-9-17(16)26/h2-9,12H,10-11H2,1H3,(H,23,27)(H,22,24,25)
• InChIKey: NGGIJHPMDYZOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazole-1-carbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide
• IUPAC Traditional name: N-[2-(1,3-benzodiazole-1-carbonyl)phenyl]-3-(5-methyl-2H-1,2,4-triazol-3-yl)propanamide
• Synonyms: N-[2-(1H-benzimidazol-1-ylcarbonyl)phenyl]-3-(3-methyl-1H-1,2,4-triazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.287793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.1918955
• LogD (pH = 7.4): 2.1867285
• Log P: 2.1921601
• Molar Refractivity: 106.0065 cm^3
• Polarizability: 40.115276 Å^3
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.27
• LOG S: -3.02
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 5