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

• ChemBase ID: 609319
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c12n(nc(c1)CCC(=O)O)CCCN(C(=O)Cc1c[nH]c3c1cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CCC2)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c25-19(10-14-12-21-18-5-2-1-4-17(14)18)23-8-3-9-24-16(13-23)11-15(22-24)6-7-20(26)27/h1-2,4-5,11-12,21H,3,6-10,13H2,(H,26,27)
• InChIKey: DNNQLYPTGIBWFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9414597
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.30202773
• LogD (pH = 7.4): -1.9263843
• Log P: 1.2671676
• Molar Refractivity: 111.8424 cm^3
• Polarizability: 39.488297 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.93
• LOG S: -2.67
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 5