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

• ChemBase ID: 637005
• Molecular Formular: C17H24ClN5O
• Molecular Mass: 349.85836
• Monoisotopic Mass: 349.16693809
• SMILES: c1(C(C(=O)NC(CNc2cc(Cl)ccc2)(C)C)N)c([nH]nc1C)C
• Canonical SMILES: Clc1cccc(c1)NCC(NC(=O)C(c1c(C)n[nH]c1C)N)(C)C
• InChI: InChI=1S/C17H24ClN5O/c1-10-14(11(2)23-22-10)15(19)16(24)21-17(3,4)9-20-13-7-5-6-12(18)8-13/h5-8,15,20H,9,19H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: YNNFKLPKUHWPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555919
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -0.46237475
• LogD (pH = 7.4): 1.1235844
• Log P: 1.4164982
• Molar Refractivity: 98.6534 cm^3
• Polarizability: 37.0492 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.1
• LOG S: -3.54
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 6