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

• ChemBase ID: 594118
• Molecular Formular: C16H19N5O3
• Molecular Mass: 329.35376
• Monoisotopic Mass: 329.14878949
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)c1ncc(nc1)C)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnc(cn1)C
• InChI: InChI=1S/C16H19N5O3/c1-11-8-18-14(9-17-11)16(24)20-5-2-6-21-13(10-20)7-12(19-21)3-4-15(22)23/h7-9H,2-6,10H2,1H3,(H,22,23)
• InChIKey: XKSATLPROKHPLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.819542
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.417775
• LogD (pH = 7.4): -3.9853568
• Log P: -0.7298841
• Molar Refractivity: 96.6102 cm^3
• Polarizability: 32.307415 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.12
• LOG S: -1.96
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 4