N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide

• ChemBase ID: 726485
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1(Nc2ccc(cc2)C)CCCC1)C
• Canonical SMILES: Cc1ccc(cc1)NC1(CCCC1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H30N4O/c1-15-8-10-18(11-9-15)23-21(12-4-5-13-21)20(26)22-14-6-7-19-16(2)24-25-17(19)3/h8-11,23H,4-7,12-14H2,1-3H3,(H,22,26)(H,24,25)
• InChIKey: VJGWAJGLXWSUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-[(4-methylphenyl)amino]cyclopentane-1-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-1-[(4-methylphenyl)amino]cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060093
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.525485
• LogD (pH = 7.4): 3.5297747
• Log P: 3.5298295
• Molar Refractivity: 107.9467 cm^3
• Polarizability: 40.211903 Å^3
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 3.19
• LOG S: -4.51
• Polar Surface Area: 69.81 Å^2
• Rotatable Bonds: 7