5-(1H-indol-1-ylmethyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide

• ChemBase ID: 598179
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(C(=O)N(CC2NC(=O)CC2)C(C)C)n[nH]c(c1)Cn1ccc2c1cccc2
• Canonical SMILES: O=C1CCC(N1)CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)C(C)C
• InChI: InChI=1S/C21H25N5O2/c1-14(2)26(13-16-7-8-20(27)22-16)21(28)18-11-17(23-24-18)12-25-10-9-15-5-3-4-6-19(15)25/h3-6,9-11,14,16H,7-8,12-13H2,1-2H3,(H,22,27)(H,23,24)
• InChIKey: VCYUSLBFTPNBJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-indol-1-ylmethyl)-N-[(5-oxopyrrolidin-2-yl)methyl]-N-(propan-2-yl)-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-(indol-1-ylmethyl)-N-isopropyl-N-[(5-oxopyrrolidin-2-yl)methyl]-1H-pyrazole-3-carboxamide
• Synonyms: 5-(1H-indol-1-ylmethyl)-N-isopropyl-N-[(5-oxo-2-pyrrolidinyl)methyl]-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.551188
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0101597
• LogD (pH = 7.4): 2.0072203
• Log P: 2.0102007
• Molar Refractivity: 107.845 cm^3
• Polarizability: 41.743702 Å^3
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.73
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 5