[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine

• ChemBase ID: 456747
• Molecular Formular: C15H23N5O
• Molecular Mass: 289.37602
• Monoisotopic Mass: 289.19026038
• SMILES: c1(c(onc1C)C)CN(Cc1nn2c(c1)CNCCC2)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cc2n(n1)CCCNC2
• InChI: InChI=1S/C15H23N5O/c1-11-15(12(2)21-18-11)10-19(3)9-13-7-14-8-16-5-4-6-20(14)17-13/h7,16H,4-6,8-10H2,1-3H3
• InChIKey: ADUNLZRDNBPBBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• IUPAC Traditional name: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}amine
• Synonyms: 1-(3,5-dimethyl-4-isoxazolyl)-N-methyl-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3743532
• LogD (pH = 7.4): -1.0681605
• Log P: 0.21070929
• Molar Refractivity: 94.7996 cm^3
• Polarizability: 31.367887 Å^3
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.11
• LOG S: -0.4
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 4