3-[5-(morpholine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

• ChemBase ID: 775857
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 322.1641052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C1OCCNC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C1CNCCO1
• InChI: InChI=1S/C15H22N4O4/c20-14(21)3-2-11-8-12-10-18(5-1-6-19(12)17-11)15(22)13-9-16-4-7-23-13/h8,13,16H,1-7,9-10H2,(H,20,21)
• InChIKey: XUCCKAJIVORWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(morpholine-2-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(morpholine-2-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-[5-(2-morpholinylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6448495
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.6326218
• LogD (pH = 7.4): -3.7746155
• Log P: -3.6341653
• Molar Refractivity: 92.9881 cm^3
• Polarizability: 31.812283 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.76
• LOG S: -1.36
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4