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

• ChemBase ID: 437975
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)CCN1CCCCC1)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCN1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c23-17(7-12-20-8-2-1-3-9-20)21-10-4-11-22-16(14-21)13-15(19-22)5-6-18(24)25/h13H,1-12,14H2,(H,24,25)
• InChIKey: KJJIVQUDWHJWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6440845
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4225152
• LogD (pH = 7.4): -2.4216142
• Log P: -2.4192164
• Molar Refractivity: 106.3044 cm^3
• Polarizability: 36.57568 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.69
• LOG S: -2.33
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 6