2-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]morpholine

• ChemBase ID: 721511
• Molecular Formular: C14H23N5O2
• Molecular Mass: 293.36472
• Monoisotopic Mass: 293.185175
• SMILES: n12c(nnc1CCN(C(=O)C1OCCNC1)CC2)C(C)C
• Canonical SMILES: O=C(C1OCCNC1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C14H23N5O2/c1-10(2)13-17-16-12-3-5-18(6-7-19(12)13)14(20)11-9-15-4-8-21-11/h10-11,15H,3-9H2,1-2H3
• InChIKey: OUCKCJXJNUPXSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.975237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9003391
• LogD (pH = 7.4): -1.2035072
• Log P: -0.7065612
• Molar Refractivity: 79.5932 cm^3
• Polarizability: 30.294327 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.27
• LOG S: -1.56
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 2