5-[3-(1H-indol-3-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 578861
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)CCc1c[nH]c3c1cccc3)CCC2)C(=O)O
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)C(=O)O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N4O3/c24-18(7-6-13-11-20-16-5-2-1-4-15(13)16)22-8-3-9-23-14(12-22)10-17(21-23)19(25)26/h1-2,4-5,10-11,20H,3,6-9,12H2,(H,25,26)
• InChIKey: QJPMLFARFWSHHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(1H-indol-3-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-[3-(1H-indol-3-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-[3-(1H-indol-3-yl)propanoyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.16519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.511706
• LogD (pH = 7.4): -1.6525565
• Log P: 1.7989366
• Molar Refractivity: 107.8428 cm^3
• Polarizability: 37.637646 Å^3
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.9
• LOG S: -2.54
• Polar Surface Area: 91.22 Å^2
• Rotatable Bonds: 4