2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

• ChemBase ID: 608001
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCC1(c2ccc(cc2)OC)CCCC1)N
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)CNC(=O)C(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C20H28N4O2/c1-13-17(14(2)24-23-13)18(21)19(25)22-12-20(10-4-5-11-20)15-6-8-16(26-3)9-7-15/h6-9,18H,4-5,10-12,21H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: UULDKUNVEYIWAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• IUPAC Traditional name: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide
• Synonyms: 2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{[1-(4-methoxyphenyl)cyclopentyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.749888
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.0037942757
• LogD (pH = 7.4): 1.571688
• Log P: 1.864651
• Molar Refractivity: 102.6091 cm^3
• Polarizability: 39.503235 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.49
• LOG S: -3.93
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 6