3-{5-[4-(morpholin-4-yl)pentanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

• ChemBase ID: 850807
• Molecular Formular: C19H30N4O4
• Molecular Mass: 378.4659
• Monoisotopic Mass: 378.22670546
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCC(N1CCOCC1)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCC(N1CCOCC1)C
• InChI: InChI=1S/C19H30N4O4/c1-15(21-9-11-27-12-10-21)3-5-18(24)22-7-2-8-23-17(14-22)13-16(20-23)4-6-19(25)26/h13,15H,2-12,14H2,1H3,(H,25,26)
• InChIKey: TYUOHNNOSXQCOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[4-(morpholin-4-yl)pentanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• IUPAC Traditional name: 3-{5-[4-(morpholin-4-yl)pentanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid
• Synonyms: 3-{5-[4-(4-morpholinyl)pentanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6448352
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7573426
• LogD (pH = 7.4): -2.9651864
• Log P: -2.7622766
• Molar Refractivity: 112.4107 cm^3
• Polarizability: 39.131817 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.4
• LOG S: -2.93
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 7