3-{5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase ID: 544405
• Molecular Formular: C18H18N8O
• Molecular Mass: 362.38852
• Monoisotopic Mass: 362.16035724
• SMILES: c1(nn2c(c1)CNCCC2)c1n(Cc2nc(no2)c2cnccc2)ccn1
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1Cc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H18N8O/c1-3-13(10-19-4-1)17-22-16(27-24-17)12-25-8-6-21-18(25)15-9-14-11-20-5-2-7-26(14)23-15/h1,3-4,6,8-10,20H,2,5,7,11-12H2
• InChIKey: UQHBPCMQWJPPAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC Traditional name: 3-{5-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]-1,2,4-oxadiazol-3-yl}pyridine
• Synonyms: 2-(1-{[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-imidazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.1817412
• LogD (pH = 7.4): -0.483442
• Log P: 0.96746135
• Molar Refractivity: 131.3743 cm^3
• Polarizability: 38.16314 Å^3
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.09
• LOG S: -2.07
• Polar Surface Area: 99.48 Å^2
• Rotatable Bonds: 4