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

• ChemBase ID: 675907
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H29N5O2/c1-4-27-19-9-6-5-8-16(19)14-24-10-7-11-25-18(15-24)12-17(22-25)13-21-20(26)23(2)3/h5-6,8-9,12H,4,7,10-11,13-15H2,1-3H3,(H,21,26)
• InChIKey: BCYHGZJYDKUTNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.672659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.42597678
• LogD (pH = 7.4): 1.0255938
• Log P: 1.2144419
• Molar Refractivity: 117.9675 cm^3
• Polarizability: 40.717545 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.78
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 6