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

• ChemBase ID: 794728
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-10-16(6-7-19(15)27-4)13-24-8-5-9-25-18(14-24)11-17(22-25)12-21-20(26)23(2)3/h6-7,10-11H,5,8-9,12-14H2,1-4H3,(H,21,26)
• InChIKey: DHGACRDWUTUMSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886692
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.59757686
• LogD (pH = 7.4): 1.030069
• Log P: 1.3710554
• Molar Refractivity: 118.2601 cm^3
• Polarizability: 40.64175 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.72
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5