1-[3-(methylsulfanyl)phenyl]-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea

• ChemBase ID: 679626
• Molecular Formular: C19H27N5OS
• Molecular Mass: 373.51558
• Monoisotopic Mass: 373.19363151
• SMILES: c12n(nc(c1)CNC(=O)Nc1cc(SC)ccc1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C19H27N5OS/c1-3-8-23-9-5-10-24-17(14-23)11-16(22-24)13-20-19(25)21-15-6-4-7-18(12-15)26-2/h4,6-7,11-12H,3,5,8-10,13-14H2,1-2H3,(H2,20,21,25)
• InChIKey: JCWPLRRZFBUIKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)phenyl]-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC Traditional name: 1-[3-(methylsulfanyl)phenyl]-3-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• Synonyms: N-[3-(methylthio)phenyl]-N'-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.313709
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3398327
• LogD (pH = 7.4): 1.397736
• Log P: 2.592272
• Molar Refractivity: 120.8363 cm^3
• Polarizability: 41.231003 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.38
• LOG S: -3.96
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6