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

• ChemBase ID: 581993
• Molecular Formular: C17H27N7O
• Molecular Mass: 345.44258
• Monoisotopic Mass: 345.22770852
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CN1CCCn2c(C1)cc(n2)CNC(=O)N(C)C
• InChI: InChI=1S/C17H27N7O/c1-4-23-9-6-18-16(23)13-22-7-5-8-24-15(12-22)10-14(20-24)11-19-17(25)21(2)3/h6,9-10H,4-5,7-8,11-13H2,1-3H3,(H,19,25)
• InChIKey: NDPZVTWWLKTIBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.603407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.740795
• LogD (pH = 7.4): -0.540546
• Log P: -0.44951436
• Molar Refractivity: 108.6828 cm^3
• Polarizability: 36.791798 Å^3
• Polar Surface Area: 71.22 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: -0.42
• LOG S: -2.67
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 5