N-{2-methoxy-5-[3-(1H-pyrazol-4-yl)propanamido]phenyl}pentanamide

• ChemBase ID: 640125
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: c1(NC(=O)CCCC)cc(NC(=O)CCc2c[nH]nc2)ccc1OC
• Canonical SMILES: CCCCC(=O)Nc1cc(ccc1OC)NC(=O)CCc1c[nH]nc1
• InChI: InChI=1S/C18H24N4O3/c1-3-4-5-17(23)22-15-10-14(7-8-16(15)25-2)21-18(24)9-6-13-11-19-20-12-13/h7-8,10-12H,3-6,9H2,1-2H3,(H,19,20)(H,21,24)(H,22,23)
• InChIKey: LRVHPBDRDFDNMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methoxy-5-[3-(1H-pyrazol-4-yl)propanamido]phenyl}pentanamide
• IUPAC Traditional name: N-{2-methoxy-5-[3-(1H-pyrazol-4-yl)propanamido]phenyl}pentanamide
• Synonyms: N-(2-methoxy-5-{[3-(1H-pyrazol-4-yl)propanoyl]amino}phenyl)pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.317278
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4636183
• LogD (pH = 7.4): 2.4637542
• Log P: 2.4637609
• Molar Refractivity: 99.0864 cm^3
• Polarizability: 36.38885 Å^3
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.26
• LOG S: -2.79
• Polar Surface Area: 96.11 Å^2
• Rotatable Bonds: 9