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

• ChemBase ID: 642740
• Molecular Formular: C13H19N5O
• Molecular Mass: 261.32286
• Monoisotopic Mass: 261.15896025
• SMILES: n1n2c(cc1CN(Cc1oncc1)C)CNCCC2
• Canonical SMILES: CN(Cc1ccno1)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C13H19N5O/c1-17(10-13-3-5-15-19-13)9-11-7-12-8-14-4-2-6-18(12)16-11/h3,5,7,14H,2,4,6,8-10H2,1H3
• InChIKey: IIEFNOGPACVYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6251469
• LogD (pH = 7.4): -1.4709052
• Log P: -0.20022108
• Molar Refractivity: 84.9359 cm^3
• Polarizability: 27.847157 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: -0.81
• LOG S: 0.58
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 4