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

• ChemBase ID: 753377
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c12n(nc(c1)CNC(=O)NCc1ccc(cc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1S/C21H31N5O/c1-16(2)14-25-9-4-10-26-20(15-25)11-19(24-26)13-23-21(27)22-12-18-7-5-17(3)6-8-18/h5-8,11,16H,4,9-10,12-15H2,1-3H3,(H2,22,23,27)
• InChIKey: FTARARNHRUMJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.858914
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31545672
• LogD (pH = 7.4): 1.4379442
• Log P: 2.5493536
• Molar Refractivity: 120.6444 cm^3
• Polarizability: 41.80531 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: 2.32
• LOG S: -3.88
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6