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

• ChemBase ID: 866046
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1cc(c(cc1C)C)C
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C21H31N5O/c1-15-9-17(3)18(10-16(15)2)13-25-7-6-8-26-20(14-25)11-19(23-26)12-22-21(27)24(4)5/h9-11H,6-8,12-14H2,1-5H3,(H,22,27)
• InChIKey: DTFACJVNYCRQEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.901854
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.57236505
• LogD (pH = 7.4): 2.2062657
• Log P: 2.5555694
• Molar Refractivity: 121.8793 cm^3
• Polarizability: 41.649612 Å^3
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.56
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4