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

• ChemBase ID: 609981
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(c(c1C)C)CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15-16(2)20(28-5)8-7-17(15)13-25-9-6-10-26-19(14-25)11-18(23-26)12-22-21(27)24(3)4/h7-8,11H,6,9-10,12-14H2,1-5H3,(H,22,27)
• InChIKey: DSJLUFMUBBPNKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.816663
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.06136348
• LogD (pH = 7.4): 1.5562255
• Log P: 1.8844767
• Molar Refractivity: 123.3013 cm^3
• Polarizability: 42.405422 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: 1.41
• LOG S: -3.21
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5