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

• ChemBase ID: 570010
• Molecular Formular: C15H23N3O4
• Molecular Mass: 309.36082
• Monoisotopic Mass: 309.16885623
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)C(C(C)C)O)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)C(C(C)C)O
• InChI: InChI=1S/C15H23N3O4/c1-10(2)14(21)15(22)17-6-3-7-18-12(9-17)8-11(16-18)4-5-13(19)20/h8,10,14,21H,3-7,9H2,1-2H3,(H,19,20)
• InChIKey: KDUGYWJKQAUAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-hydroxy-3-methylbutanoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• IUPAC Traditional name: 3-[5-(2-hydroxy-3-methylbutanoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid
• Synonyms: 3-[5-(2-hydroxy-3-methylbutanoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]propanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5961199
• LogD (pH = 7.4): -3.2204769
• Log P: -0.026922768
• Molar Refractivity: 91.2257 cm^3
• Polarizability: 30.925198 Å^3
• Polar Surface Area: 95.66 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: -0.24
• LOG S: -2.56
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 5