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

• ChemBase ID: 380655
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Nc1cc(OC)ccc1)C2
• Canonical SMILES: COc1cccc(c1)NC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H22N4O4/c1-26-16-5-2-4-13(11-16)19-18(25)21-8-3-9-22-15(12-21)10-14(20-22)6-7-17(23)24/h2,4-5,10-11H,3,6-9,12H2,1H3,(H,19,25)(H,23,24)
• InChIKey: CWDDZZCALPPJGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9518836
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.47498113
• LogD (pH = 7.4): -2.1037664
• Log P: 1.0840936
• Molar Refractivity: 107.629 cm^3
• Polarizability: 36.151962 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.87
• LOG S: -2.56
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 5