4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide

• ChemBase ID: 638405
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1c(noc1C1CC1)c1ccc(C(=O)N(Cc2n(cnn2)C(C)C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)c1noc(n1)C1CC1)Cc1nncn1C(C)C
• InChI: InChI=1S/C19H22N6O2/c1-12(2)25-11-20-22-16(25)10-24(3)19(26)15-8-4-13(5-9-15)17-21-18(27-23-17)14-6-7-14/h4-5,8-9,11-12,14H,6-7,10H2,1-3H3
• InChIKey: CHDLBHDFGBAJOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-methyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}benzamide
• IUPAC Traditional name: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide
• Synonyms: 4-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)-N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.9415331
• LogD (pH = 7.4): 1.941644
• Log P: 1.9416454
• Molar Refractivity: 113.9716 cm^3
• Polarizability: 37.94549 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.48
• LOG S: -3.14
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 6