4-{[5-(oxolane-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine

• ChemBase ID: 559046
• Molecular Formular: C17H26N4O2S
• Molecular Mass: 350.47894
• Monoisotopic Mass: 350.17764709
• SMILES: c12n(nc(c1)CN1CCSCC1)CCCN(C(=O)C1COCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CN1CCSCC1)C1COCC1
• InChI: InChI=1S/C17H26N4O2S/c22-17(14-2-7-23-13-14)20-3-1-4-21-16(12-20)10-15(18-21)11-19-5-8-24-9-6-19/h10,14H,1-9,11-13H2
• InChIKey: LHVHPWSXUWWXLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-(oxolane-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine
• IUPAC Traditional name: 4-{[5-(oxolane-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}thiomorpholine
• Synonyms: 5-(tetrahydro-3-furanylcarbonyl)-2-(4-thiomorpholinylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1222619
• LogD (pH = 7.4): -0.15443674
• Log P: -0.10579509
• Molar Refractivity: 107.9255 cm^3
• Polarizability: 37.230995 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.61
• LOG S: -2.54
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3