3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

• ChemBase ID: 385024
• Molecular Formular: C24H31FN4O3
• Molecular Mass: 442.5263432
• Monoisotopic Mass: 442.23801909
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)CCC1(NC(=O)CC1)Cc1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)N(Cc2n[nH]c3c2CCCC3)C)CCC(=O)N1
• InChI: InChI=1S/C24H31FN4O3/c1-29(15-20-17-5-3-4-6-19(17)27-28-20)23(31)10-12-24(11-9-22(30)26-24)14-16-7-8-18(25)21(13-16)32-2/h7-8,13H,3-6,9-12,14-15H2,1-2H3,(H,26,30)(H,27,28)
• InChIKey: QCCDWKOIXGJQHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide
• Synonyms: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.346097
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3725228
• LogD (pH = 7.4): 2.3726332
• Log P: 2.3726351
• Molar Refractivity: 120.311 cm^3
• Polarizability: 45.53263 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.72
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7