N-[3-({[3-(4-chloro-1H-pyrazol-1-yl)propyl]carbamoyl}amino)-4-methoxyphenyl]acetamide

• ChemBase ID: 716895
• Molecular Formular: C16H20ClN5O3
• Molecular Mass: 365.8147
• Monoisotopic Mass: 365.12546721
• SMILES: n1n(cc(c1)Cl)CCCNC(=O)Nc1cc(NC(=O)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)NCCCn1ncc(c1)Cl)NC(=O)C
• InChI: InChI=1S/C16H20ClN5O3/c1-11(23)20-13-4-5-15(25-2)14(8-13)21-16(24)18-6-3-7-22-10-12(17)9-19-22/h4-5,8-10H,3,6-7H2,1-2H3,(H,20,23)(H2,18,21,24)
• InChIKey: WYYAJNZBNANYMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[3-(4-chloro-1H-pyrazol-1-yl)propyl]carbamoyl}amino)-4-methoxyphenyl]acetamide
• IUPAC Traditional name: N-[3-({[3-(4-chloropyrazol-1-yl)propyl]carbamoyl}amino)-4-methoxyphenyl]acetamide
• Synonyms: N-{3-[({[3-(4-chloro-1H-pyrazol-1-yl)propyl]amino}carbonyl)amino]-4-methoxyphenyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.838956
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0746961
• LogD (pH = 7.4): 1.074696
• Log P: 1.0747112
• Molar Refractivity: 108.4832 cm^3
• Polarizability: 35.817814 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: 1.94
• LOG S: -3.52
• Polar Surface Area: 97.28 Å^2
• Rotatable Bonds: 7