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

• ChemBase ID: 534166
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: c12n(nc(c1)CNC(=O)N(C)C)CCCN(C2)CC1CCCCC1
• Canonical SMILES: O=C(N(C)C)NCc1nn2c(c1)CN(CCC2)CC1CCCCC1
• InChI: InChI=1S/C18H31N5O/c1-21(2)18(24)19-12-16-11-17-14-22(9-6-10-23(17)20-16)13-15-7-4-3-5-8-15/h11,15H,3-10,12-14H2,1-2H3,(H,19,24)
• InChIKey: OZTGNOPFOPHDPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.963547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.308991
• LogD (pH = 7.4): 0.46300173
• Log P: 1.4051154
• Molar Refractivity: 107.8881 cm^3
• Polarizability: 37.087082 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: 1.75
• LOG S: -3.13
• Polar Surface Area: 53.4 Å^2
• Rotatable Bonds: 4