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

• ChemBase ID: 406374
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Cn1nc3c(c1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18(13-23-11-14-4-1-2-5-17(14)21-23)22-8-3-9-24-16(12-22)10-15(20-24)6-7-19(26)27/h1-2,4-5,10-11H,3,6-9,12-13H2,(H,26,27)
• InChIKey: ICZBJUILCUBAEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9420066
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.75738335
• LogD (pH = 7.4): -2.3817248
• Log P: 0.8118278
• Molar Refractivity: 120.5145 cm^3
• Polarizability: 38.618595 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.06
• LOG S: -2.78
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 5