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

• ChemBase ID: 565986
• Molecular Formular: C17H20N4O4
• Molecular Mass: 344.3651
• Monoisotopic Mass: 344.14845514
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1nc(CO)ccc1)C2
• Canonical SMILES: OCc1cccc(n1)C(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H20N4O4/c22-11-13-3-1-4-15(18-13)17(25)20-7-2-8-21-14(10-20)9-12(19-21)5-6-16(23)24/h1,3-4,9,22H,2,5-8,10-11H2,(H,23,24)
• InChIKey: ZPGANTSLVFXZPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8399963
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.9977393
• LogD (pH = 7.4): -3.5753095
• Log P: -0.32945973
• Molar Refractivity: 100.4693 cm^3
• Polarizability: 33.88959 Å^3
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.08
• LOG S: -1.25
• Polar Surface Area: 108.55 Å^2
• Rotatable Bonds: 5