N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

• ChemBase ID: 431457
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C(Nc1cc(OC)ccc1)CC)C
• Canonical SMILES: COc1cccc(c1)NC(C(=O)NCCc1c(C)n[nH]c1C)CC
• InChI: InChI=1S/C18H26N4O2/c1-5-17(20-14-7-6-8-15(11-14)24-4)18(23)19-10-9-16-12(2)21-22-13(16)3/h6-8,11,17,20H,5,9-10H2,1-4H3,(H,19,23)(H,21,22)
• InChIKey: MTUUEGYHGRQUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• IUPAC Traditional name: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide
• Synonyms: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-[(3-methoxyphenyl)amino]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.977105
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.9190577
• LogD (pH = 7.4): 1.922561
• Log P: 1.9226059
• Molar Refractivity: 97.3326 cm^3
• Polarizability: 36.170235 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.88
• LOG S: -3.22
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 8