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

• ChemBase ID: 533014
• Molecular Formular: C19H27N5O3
• Molecular Mass: 373.44938
• Monoisotopic Mass: 373.21138975
• SMILES: n12c(nnc1CCN(C(=O)c1cc(oc1)CN1CCOCC1)CC2)C(C)C
• Canonical SMILES: O=C(c1coc(c1)CN1CCOCC1)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-14(2)18-21-20-17-3-4-23(5-6-24(17)18)19(25)15-11-16(27-13-15)12-22-7-9-26-10-8-22/h11,13-14H,3-10,12H2,1-2H3
• InChIKey: SUFHULLCCRUBFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl]furan-2-yl}methyl)morpholine
• IUPAC Traditional name: 4-[(4-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}furan-2-yl)methyl]morpholine
• Synonyms: 3-isopropyl-7-[5-(4-morpholinylmethyl)-3-furoyl]-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): 0.09845406
• LogD (pH = 7.4): 0.42266572
• Log P: 0.42884982
• Molar Refractivity: 103.3177 cm^3
• Polarizability: 38.387524 Å^3
• Polar Surface Area: 76.63 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: -0.71
• LOG S: -2.63
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 4