4-[2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-2-carboxylic acid

• ChemBase ID: 674302
• Molecular Formular: C19H25N5O3
• Molecular Mass: 371.4335
• Monoisotopic Mass: 371.19573969
• SMILES: c12n(nc(c1)CN1CCCOCC1)CCCN(C2)c1cc(C(=O)O)ncc1
• Canonical SMILES: OC(=O)c1nccc(c1)N1CCCn2c(C1)cc(n2)CN1CCOCCC1
• InChI: InChI=1S/C19H25N5O3/c25-19(26)18-12-16(3-4-20-18)23-6-1-7-24-17(14-23)11-15(21-24)13-22-5-2-9-27-10-8-22/h3-4,11-12H,1-2,5-10,13-14H2,(H,25,26)
• InChIKey: ZLRKPYHZJAOLIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1,4-oxazepan-4-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[2-(1,4-oxazepan-4-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]pyridine-2-carboxylic acid
• Synonyms: 4-[2-(1,4-oxazepan-4-ylmethyl)-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepin-5(6H)-yl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1857677
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.138667
• LogD (pH = 7.4): -1.0413648
• Log P: -1.0348549
• Molar Refractivity: 113.4642 cm^3
• Polarizability: 38.42749 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.21
• LOG S: -2.09
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4