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

• ChemBase ID: 555469
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c12n(nc(c1)CNC(=O)N[C@H](c1ccccc1)CC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)N[C@H](c1ccccc1)CC
• InChI: InChI=1S/C21H31N5O/c1-3-11-25-12-8-13-26-19(16-25)14-18(24-26)15-22-21(27)23-20(4-2)17-9-6-5-7-10-17/h5-7,9-10,14,20H,3-4,8,11-13,15-16H2,1-2H3,(H2,22,23,27)/t20-/m0/s1
• InChIKey: AGWZPFJWIFYFEV-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1S)-1-phenylpropyl]-3-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• IUPAC Traditional name: 1-[(1S)-1-phenylpropyl]-3-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)urea
• Synonyms: N-[(1S)-1-phenylpropyl]-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: 14.795313
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3220479
• LogD (pH = 7.4): 1.4155213
• Log P: 2.6100569
• Molar Refractivity: 120.0744 cm^3
• Polarizability: 41.882736 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.94
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 7