3-(3-cyclopropyl-1-propyl-1H-1,2,4-triazol-5-yl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 612184
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c1(c2nc(nn2CCC)C2CC2)c(=O)[nH]c2c(c1)cccc2
• Canonical SMILES: CCCn1nc(nc1c1cc2ccccc2[nH]c1=O)C1CC1
• InChI: InChI=1S/C17H18N4O/c1-2-9-21-16(19-15(20-21)11-7-8-11)13-10-12-5-3-4-6-14(12)18-17(13)22/h3-6,10-11H,2,7-9H2,1H3,(H,18,22)
• InChIKey: MEIXQZIXQKVWGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-cyclopropyl-1-propyl-1H-1,2,4-triazol-5-yl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 3-(5-cyclopropyl-2-propyl-1,2,4-triazol-3-yl)-1H-quinolin-2-one
• Synonyms: 3-(3-cyclopropyl-1-propyl-1H-1,2,4-triazol-5-yl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.957455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7196743
• LogD (pH = 7.4): 3.719674
• Log P: 3.7196753
• Molar Refractivity: 98.5822 cm^3
• Polarizability: 31.902355 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.04
• LOG S: -3.09
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 4