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

• ChemBase ID: 484446
• Molecular Formular: C22H29N5O
• Molecular Mass: 379.49856
• Monoisotopic Mass: 379.23721057
• SMILES: c12n(nc(c1)CN(Cc1oncc1)C)CCCN(C2)CC(c1ccccc1)C
• Canonical SMILES: CN(Cc1ccno1)Cc1nn2c(c1)CN(CCC2)CC(c1ccccc1)C
• InChI: InChI=1S/C22H29N5O/c1-18(19-7-4-3-5-8-19)14-26-11-6-12-27-21(16-26)13-20(24-27)15-25(2)17-22-9-10-23-28-22/h3-5,7-10,13,18H,6,11-12,14-17H2,1-2H3
• InChIKey: JUXAYIVGZITZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.52754724
• LogD (pH = 7.4): 1.7782308
• Log P: 2.560934
• Molar Refractivity: 124.0698 cm^3
• Polarizability: 42.88225 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -2.62
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 7