4-(1-methyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,2,4-triazol-5-yl)morpholine

• ChemBase ID: 526918
• Molecular Formular: C15H18N6O
• Molecular Mass: 298.34302
• Monoisotopic Mass: 298.15420923
• SMILES: n1c(n(nc1c1c2c(n(cc2)C)ncc1)C)N1CCOCC1
• Canonical SMILES: Cn1nc(nc1N1CCOCC1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C15H18N6O/c1-19-6-4-12-11(3-5-16-14(12)19)13-17-15(20(2)18-13)21-7-9-22-10-8-21/h3-6H,7-10H2,1-2H3
• InChIKey: VYCMAJDOVVBCIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-3-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}-1H-1,2,4-triazol-5-yl)morpholine
• IUPAC Traditional name: 4-(2-methyl-5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}-1,2,4-triazol-3-yl)morpholine
• Synonyms: 1-methyl-4-(1-methyl-5-morpholin-4-yl-1H-1,2,4-triazol-3-yl)-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1007779
• LogD (pH = 7.4): 2.101042
• Log P: 2.1010454
• Molar Refractivity: 106.3019 cm^3
• Polarizability: 32.168953 Å^3
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.07
• LOG S: -2.29
• Polar Surface Area: 61.0 Å^2
• Rotatable Bonds: 2