2-methoxy-1-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 724409
• Molecular Formular: C15H25N5O2
• Molecular Mass: 307.3913
• Monoisotopic Mass: 307.20082507
• SMILES: n1n2c(cc1CN1CCN(C(=O)COC)CCC1)CNCC2
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H25N5O2/c1-22-12-15(21)19-5-2-4-18(7-8-19)11-13-9-14-10-16-3-6-20(14)17-13/h9,16H,2-8,10-12H2,1H3
• InChIKey: IIEOCVBMACGTGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-(4-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,4-diazepan-1-yl)ethanone
• Synonyms: 2-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -4.196328
• LogD (pH = 7.4): -1.7650739
• Log P: -1.3093483
• Molar Refractivity: 95.7785 cm^3
• Polarizability: 32.66374 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.82484
• H Acceptors: 5
• H Donor: 1

供应商提供(Chembridge)

• Log P: -1.58
• LOG S: -1.4
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1