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

• ChemBase ID: 693101
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)C(=O)CCc1n[nH]c(=O)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C17H21N5O4/c23-15-5-2-12(18-19-15)3-6-16(24)21-8-1-9-22-14(11-21)10-13(20-22)4-7-17(25)26/h2,5,10H,1,3-4,6-9,11H2,(H,19,23)(H,25,26)
• InChIKey: CXVOTADRRRAYQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414659
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4838223
• LogD (pH = 7.4): -4.1084785
• Log P: -0.9146233
• Molar Refractivity: 104.721 cm^3
• Polarizability: 34.990982 Å^3
• Polar Surface Area: 116.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.41
• LOG S: -1.93
• Polar Surface Area: 121.18 Å^2
• Rotatable Bonds: 6