3-({7-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine

• ChemBase ID: 459011
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCc2n(c(nn2)Cc2cnccc2)CC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCc2n(CC1)c(nn2)Cc1cccnc1
• InChI: InChI=1S/C19H22N6O2/c1-13(2)16-11-15(23-27-16)19(26)24-7-5-17-21-22-18(25(17)9-8-24)10-14-4-3-6-20-12-14/h3-4,6,11-13H,5,7-10H2,1-2H3
• InChIKey: GFYLEMUESMMWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({7-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine
• IUPAC Traditional name: 3-{[7-(5-isopropyl-1,2-oxazole-3-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}pyridine
• Synonyms: 7-[(5-isopropyl-3-isoxazolyl)carbonyl]-3-(3-pyridinylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6991522
• LogD (pH = 7.4): 0.853805
• Log P: 0.8563044
• Molar Refractivity: 101.8885 cm^3
• Polarizability: 37.27109 Å^3
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.87
• LOG S: -1.14
• Polar Surface Area: 89.94 Å^2
• Rotatable Bonds: 4