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

• ChemBase ID: 834402
• Molecular Formular: C18H20N6O2
• Molecular Mass: 352.3904
• Monoisotopic Mass: 352.16477391
• SMILES: c1(ncnn1C)C(C1CC1)NC(=O)CCc1nc(no1)c1ccccc1
• Canonical SMILES: O=C(NC(c1ncnn1C)C1CC1)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6O2/c1-24-18(19-11-20-24)16(12-7-8-12)21-14(25)9-10-15-22-17(23-26-15)13-5-3-2-4-6-13/h2-6,11-12,16H,7-10H2,1H3,(H,21,25)
• InChIKey: GMAZYQQDVLLEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.423804
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0329528
• LogD (pH = 7.4): 2.0329893
• Log P: 2.0329936
• Molar Refractivity: 117.8425 cm^3
• Polarizability: 36.390465 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.35
• LOG S: -2.92
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 7