2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-dihydro-1H-indazol-3-one

• ChemBase ID: 860979
• Molecular Formular: C14H17N3O2
• Molecular Mass: 259.30368
• Monoisotopic Mass: 259.1320768
• SMILES: n1(c(=O)c2c([nH]1)cccc2)CC(=O)N1C(CCC1)C
• Canonical SMILES: CC1CCCN1C(=O)Cn1[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C14H17N3O2/c1-10-5-4-8-16(10)13(18)9-17-14(19)11-6-2-3-7-12(11)15-17/h2-3,6-7,10,15H,4-5,8-9H2,1H3
• InChIKey: LGNUVRMITWLWGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-2,3-dihydro-1H-indazol-3-one
• IUPAC Traditional name: 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-1H-indazol-3-one
• Synonyms: 2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]-1,2-dihydro-3H-indazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.049441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7671504
• LogD (pH = 7.4): 1.76633
• Log P: 1.7672848
• Molar Refractivity: 73.3157 cm^3
• Polarizability: 26.956457 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.44
• LOG S: -2.32
• Polar Surface Area: 58.1 Å^2
• Rotatable Bonds: 2