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

• ChemBase ID: 632372
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(c([nH]nc1C)C)C(C(=O)NCC1(CC1)COc1ccccc1)N
• Canonical SMILES: O=C(C(c1c(C)n[nH]c1C)N)NCC1(COc2ccccc2)CC1
• InChI: InChI=1S/C18H24N4O2/c1-12-15(13(2)22-21-12)16(19)17(23)20-10-18(8-9-18)11-24-14-6-4-3-5-7-14/h3-7,16H,8-11,19H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: KOOXRPGZFXXWEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.728237
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8081003
• LogD (pH = 7.4): 0.7597958
• Log P: 1.0527613
• Molar Refractivity: 92.8835 cm^3
• Polarizability: 35.825447 Å^3
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.47
• LOG S: -2.85
• Polar Surface Area: 93.03 Å^2
• Rotatable Bonds: 7