5-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.03,7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 644313
• Molecular Formular: C19H19N5O4
• Molecular Mass: 381.38526
• Monoisotopic Mass: 381.14370411
• SMILES: c1(nn2c(c1)CN(C(=O)c1c3c(nc4c1CCC4)onc3C)CCC2)C(=O)O
• Canonical SMILES: O=C(c1c2CCCc2nc2c1c(C)no2)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C19H19N5O4/c1-10-15-16(12-4-2-5-13(12)20-17(15)28-22-10)18(25)23-6-3-7-24-11(9-23)8-14(21-24)19(26)27/h8H,2-7,9H2,1H3,(H,26,27)
• InChIKey: UYOLEYSLAUANNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-{6-methyl-4-oxa-2,5-diazatricyclo[7.3.0.0^3,^7]dodeca-1(9),2,5,7-tetraene-8-carbonyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-[(3-methyl-6,7-dihydro-5H-cyclopenta[b]isoxazolo[4,5-e]pyridin-4-yl)carbonyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1649547
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4890174
• LogD (pH = 7.4): -2.6298683
• Log P: 0.8216252
• Molar Refractivity: 110.7182 cm^3
• Polarizability: 37.007614 Å^3
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.36
• LOG S: -3.14
• Polar Surface Area: 114.35 Å^2
• Rotatable Bonds: 2