N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 601011
• Molecular Formular: C24H36FN5O
• Molecular Mass: 429.5739432
• Monoisotopic Mass: 429.29038902
• SMILES: c1(C(=O)N(CC2CN(Cc3c(F)cccc3)CCC2)CCN(C)C)cn(nc1)C(C)C
• Canonical SMILES: CN(CCN(C(=O)c1cnn(c1)C(C)C)CC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C24H36FN5O/c1-19(2)30-18-22(14-26-30)24(31)29(13-12-27(3)4)16-20-8-7-11-28(15-20)17-21-9-5-6-10-23(21)25/h5-6,9-10,14,18-20H,7-8,11-13,15-17H2,1-4H3
• InChIKey: GORUTORTTMGREQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-(propan-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-1-isopropylpyrazole-4-carboxamide
• Synonyms: N-[2-(dimethylamino)ethyl]-N-{[1-(2-fluorobenzyl)-3-piperidinyl]methyl}-1-isopropyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.4314477
• LogD (pH = 7.4): 1.0877796
• Log P: 2.8872645
• Molar Refractivity: 136.019 cm^3
• Polarizability: 47.243313 Å^3
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.35
• LOG S: -2.71
• Polar Surface Area: 44.61 Å^2
• Rotatable Bonds: 7