5-[(methylsulfanyl)methyl]-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)furan-2-carboxamide

• ChemBase ID: 453037
• Molecular Formular: C18H26N4O2S
• Molecular Mass: 362.48964
• Monoisotopic Mass: 362.17764709
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)CSC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(o1)CSC
• InChI: InChI=1S/C18H26N4O2S/c1-3-7-21-8-4-9-22-15(12-21)10-14(20-22)11-19-18(23)17-6-5-16(24-17)13-25-2/h5-6,10H,3-4,7-9,11-13H2,1-2H3,(H,19,23)
• InChIKey: MYKCWGXUSNUHHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(methylsulfanyl)methyl]-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: 5-[(methylsulfanyl)methyl]-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)furan-2-carboxamide
• Synonyms: 5-[(methylthio)methyl]-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7375
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3262131
• LogD (pH = 7.4): 0.41135368
• Log P: 1.6058995
• Molar Refractivity: 113.534 cm^3
• Polarizability: 38.632782 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.14
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 7