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

• ChemBase ID: 452227
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CCC(c1ccccc1)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CCC(c1ccccc1)C
• InChI: InChI=1S/C21H31N5O/c1-17(18-8-5-4-6-9-18)10-13-25-11-7-12-26-20(16-25)14-19(23-26)15-22-21(27)24(2)3/h4-6,8-9,14,17H,7,10-13,15-16H2,1-3H3,(H,22,27)
• InChIKey: GUKHNEBQSSPDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.937343
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5950643
• LogD (pH = 7.4): 1.1790719
• Log P: 2.0355542
• Molar Refractivity: 120.6603 cm^3
• Polarizability: 41.808365 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -3.62
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 6