2-(carbamoylamino)-N,3-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide

• ChemBase ID: 420530
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: C(=O)(C(NC(=O)N)C(C)C)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: NC(=O)NC(C(=O)N(Cc1ccc(cc1)n1cccn1)C)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-12(2)15(20-17(18)24)16(23)21(3)11-13-5-7-14(8-6-13)22-10-4-9-19-22/h4-10,12,15H,11H2,1-3H3,(H3,18,20,24)
• InChIKey: UAOBAOAJSMXONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbamoylamino)-N,3-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}butanamide
• IUPAC Traditional name: 2-(carbamoylamino)-N,3-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}butanamide
• Synonyms: N~2~-(aminocarbonyl)-N~1~-methyl-N~1~-[4-(1H-pyrazol-1-yl)benzyl]valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.942057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2447289
• LogD (pH = 7.4): 1.2447854
• Log P: 1.2447861
• Molar Refractivity: 92.2033 cm^3
• Polarizability: 35.68778 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.95
• LOG S: -2.41
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6