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

• ChemBase ID: 700507
• Molecular Formular: C18H27N3O5
• Molecular Mass: 365.42408
• Monoisotopic Mass: 365.19507098
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)COCC1OCCCC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)COCC1CCCCO1
• InChI: InChI=1S/C18H27N3O5/c22-17(13-25-12-16-4-1-2-9-26-16)20-7-3-8-21-15(11-20)10-14(19-21)5-6-18(23)24/h10,16H,1-9,11-13H2,(H,23,24)
• InChIKey: RDJZAPIMFXMIJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414577
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5460954
• LogD (pH = 7.4): -3.1704512
• Log P: 0.023101965
• Molar Refractivity: 105.3431 cm^3
• Polarizability: 36.503197 Å^3
• Polar Surface Area: 93.89 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: -0.09
• LOG S: -3.1
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 7