N-[5-({[2-(4-chloro-1H-pyrazol-1-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]propanamide

• ChemBase ID: 327768
• Molecular Formular: C16H20ClN5O3
• Molecular Mass: 365.8147
• Monoisotopic Mass: 365.12546721
• SMILES: n1n(cc(c1)Cl)CCNC(=O)Nc1cc(NC(=O)CC)c(cc1)OC
• Canonical SMILES: CCC(=O)Nc1cc(ccc1OC)NC(=O)NCCn1ncc(c1)Cl
• InChI: InChI=1S/C16H20ClN5O3/c1-3-15(23)21-13-8-12(4-5-14(13)25-2)20-16(24)18-6-7-22-10-11(17)9-19-22/h4-5,8-10H,3,6-7H2,1-2H3,(H,21,23)(H2,18,20,24)
• InChIKey: YXPILPXXJMYVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-({[2-(4-chloro-1H-pyrazol-1-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]propanamide
• IUPAC Traditional name: N-[5-({[2-(4-chloropyrazol-1-yl)ethyl]carbamoyl}amino)-2-methoxyphenyl]propanamide
• Synonyms: N-{5-[({[2-(4-chloro-1H-pyrazol-1-yl)ethyl]amino}carbonyl)amino]-2-methoxyphenyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.318497
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7152727
• LogD (pH = 7.4): 1.7152821
• Log P: 1.7152873
• Molar Refractivity: 108.2447 cm^3
• Polarizability: 35.817566 Å^3
• Polar Surface Area: 97.28 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: 1.88
• LOG S: -3.47
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 7