5-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 694185
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(cc([nH]n1)N)C(=O)NC1CC(=O)N(C2Cc3c(C2)cccc3)C1
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1n[nH]c(c1)N
• InChI: InChI=1S/C17H19N5O2/c18-15-8-14(20-21-15)17(24)19-12-7-16(23)22(9-12)13-5-10-3-1-2-4-11(10)6-13/h1-4,8,12-13H,5-7,9H2,(H,19,24)(H3,18,20,21)
• InChIKey: WEAZGDOTHCSRBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.766205
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3543082
• LogD (pH = 7.4): 0.35257912
• Log P: 0.35439914
• Molar Refractivity: 89.7504 cm^3
• Polarizability: 33.379757 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: -0.34
• LOG S: -2.59
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3