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

• ChemBase ID: 513551
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)Cc1oc2c(c1)cccc2
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)Cc1cc2c(o1)cccc2
• InChI: InChI=1S/C20H25N5O2/c1-23(2)20(26)21-12-16-11-17-13-24(8-5-9-25(17)22-16)14-18-10-15-6-3-4-7-19(15)27-18/h3-4,6-7,10-11H,5,8-9,12-14H2,1-2H3,(H,21,26)
• InChIKey: NBXJKKBSQQZFGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.764672
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9776027
• LogD (pH = 7.4): 0.6914539
• Log P: 1.0944297
• Molar Refractivity: 115.4743 cm^3
• Polarizability: 40.732166 Å^3
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.02
• LOG S: -2.75
• Polar Surface Area: 66.54 Å^2
• Rotatable Bonds: 4