3-(5-{[(furan-2-ylmethyl)carbamoyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

• ChemBase ID: 582901
• Molecular Formular: C17H22N4O4
• Molecular Mass: 346.38098
• Monoisotopic Mass: 346.1641052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C2)CC(=O)NCc1occc1
• Canonical SMILES: O=C(CN1CCCn2c(C1)cc(n2)CCC(=O)O)NCc1ccco1
• InChI: InChI=1S/C17H22N4O4/c22-16(18-10-15-3-1-8-25-15)12-20-6-2-7-21-14(11-20)9-13(19-21)4-5-17(23)24/h1,3,8-9H,2,4-7,10-12H2,(H,18,22)(H,23,24)
• InChIKey: LBNCSAJMSZLURU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-{[(furan-2-ylmethyl)carbamoyl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• IUPAC Traditional name: 3-(5-{[(furan-2-ylmethyl)carbamoyl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid
• Synonyms: 3-(5-{2-[(2-furylmethyl)amino]-2-oxoethyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9064503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.300516
• LogD (pH = 7.4): -3.3936098
• Log P: -2.2370536
• Molar Refractivity: 101.5698 cm^3
• Polarizability: 34.522465 Å^3
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.09
• LOG S: -2.96
• Polar Surface Area: 100.6 Å^2
• Rotatable Bonds: 7