4-[5-(1,2,3-thiadiazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase ID: 582953
• Molecular Formular: C15H20N6O2S
• Molecular Mass: 348.4233
• Monoisotopic Mass: 348.13684491
• SMILES: c1(nn2c(c1)CN(Cc1nnsc1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1csnn1)N1CCOCC1
• InChI: InChI=1S/C15H20N6O2S/c22-15(20-4-6-23-7-5-20)14-8-13-10-19(2-1-3-21(13)17-14)9-12-11-24-18-16-12/h8,11H,1-7,9-10H2
• InChIKey: ZBNSQORIRZXUCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1,2,3-thiadiazol-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(1,2,3-thiadiazol-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• Synonyms: 2-(morpholin-4-ylcarbonyl)-5-(1,2,3-thiadiazol-4-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.036691837
• LogD (pH = 7.4): 0.0103298295
• Log P: 0.010963488
• Molar Refractivity: 102.2407 cm^3
• Polarizability: 33.86931 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.12
• LOG S: -2.09
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3