2-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-1-oxo-N-(1H-pyrazol-3-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxamide

• ChemBase ID: 399131
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: N1(C(=O)c2c(c(C(=O)N(Cc3n[nH]cc3)C)ccc2)C1)CC1N(CCC1)CC
• Canonical SMILES: CCN1CCCC1CN1Cc2c(C1=O)cccc2C(=O)N(Cc1cc[nH]n1)C
• InChI: InChI=1S/C21H27N5O2/c1-3-25-11-5-6-16(25)13-26-14-19-17(7-4-8-18(19)21(26)28)20(27)24(2)12-15-9-10-22-23-15/h4,7-10,16H,3,5-6,11-14H2,1-2H3,(H,22,23)
• InChIKey: HHTCFAMSXOWSBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-1-oxo-N-(1H-pyrazol-3-ylmethyl)-2,3-dihydro-1H-isoindole-4-carboxamide
• IUPAC Traditional name: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-1-oxo-N-(1H-pyrazol-3-ylmethyl)-3H-isoindole-4-carboxamide
• Synonyms: 2-[(1-ethylpyrrolidin-2-yl)methyl]-N-methyl-1-oxo-N-(1H-pyrazol-3-ylmethyl)isoindoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.108391
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6851436
• LogD (pH = 7.4): 0.04524581
• Log P: 1.271604
• Molar Refractivity: 110.1129 cm^3
• Polarizability: 40.879665 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -2.93
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 6