3-({5-acetyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1-[(1R)-1-(4-chlorophenyl)ethyl]urea

• ChemBase ID: 670886
• Molecular Formular: C19H24ClN5O2
• Molecular Mass: 389.87916
• Monoisotopic Mass: 389.16185271
• SMILES: c12n(nc(c1)CNC(=O)N[C@@H](c1ccc(cc1)Cl)C)CCCN(C2)C(=O)C
• Canonical SMILES: O=C(N[C@@H](c1ccc(cc1)Cl)C)NCc1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C19H24ClN5O2/c1-13(15-4-6-16(20)7-5-15)22-19(27)21-11-17-10-18-12-24(14(2)26)8-3-9-25(18)23-17/h4-7,10,13H,3,8-9,11-12H2,1-2H3,(H2,21,22,27)/t13-/m1/s1
• InChIKey: QANIPHWRILCLJY-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8709345
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0391148
• LogD (pH = 7.4): 1.0391427
• Log P: 1.0391432
• Molar Refractivity: 115.3538 cm^3
• Polarizability: 39.864494 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -2.82
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4