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

• ChemBase ID: 669732
• Molecular Formular: C19H23N5O3
• Molecular Mass: 369.41762
• Monoisotopic Mass: 369.18008962
• SMILES: c1(nc2c(n1CCO)cccc2)N1Cc2n(nc(c2)CCC(=O)O)CCC1
• Canonical SMILES: OCCn1c(nc2c1cccc2)N1CCCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C19H23N5O3/c25-11-10-23-17-5-2-1-4-16(17)20-19(23)22-8-3-9-24-15(13-22)12-14(21-24)6-7-18(26)27/h1-2,4-5,12,25H,3,6-11,13H2,(H,26,27)
• InChIKey: BTOGKDIYMBBMTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8585854
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.14901687
• LogD (pH = 7.4): -1.3990755
• Log P: -0.05446997
• Molar Refractivity: 111.8341 cm^3
• Polarizability: 39.000206 Å^3
• Polar Surface Area: 96.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -2.46
• Polar Surface Area: 96.41 Å^2
• Rotatable Bonds: 6