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

• ChemBase ID: 496941
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C(n1cccc1)CCC)C2
• Canonical SMILES: CCCC(C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O)n1cccc1
• InChI: InChI=1S/C19H26N4O3/c1-2-6-17(21-9-3-4-10-21)19(26)22-11-5-12-23-16(14-22)13-15(20-23)7-8-18(24)25/h3-4,9-10,13,17H,2,5-8,11-12,14H2,1H3,(H,24,25)
• InChIKey: IGPXDTYQWZKYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.941458
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.2788595
• LogD (pH = 7.4): -1.3454965
• Log P: 1.8480561
• Molar Refractivity: 108.8073 cm^3
• Polarizability: 37.548923 Å^3
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.21
• Polar Surface Area: 80.36 Å^2
• Rotatable Bonds: 7