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

• ChemBase ID: 537009
• Molecular Formular: C18H30N4O3
• Molecular Mass: 350.4558
• Monoisotopic Mass: 350.23179084
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC(N1CCOCC1)(C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)CC(N1CCOCC1)(C)C
• InChI: InChI=1S/C18H30N4O3/c1-18(2,21-8-10-25-11-9-21)14-20-6-3-7-22-16(13-20)12-15(19-22)4-5-17(23)24/h12H,3-11,13-14H2,1-2H3,(H,23,24)
• InChIKey: WRWPSHYMADMNMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.763984
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.3125188
• LogD (pH = 7.4): -2.202681
• Log P: -2.1568105
• Molar Refractivity: 107.9134 cm^3
• Polarizability: 37.49233 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.26
• LOG S: -4.05
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 6