3-[2-({[3-(4-chloro-1H-pyrazol-1-yl)propyl]carbamoyl}amino)phenyl]-N-methylpropanamide

• ChemBase ID: 387158
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: n1n(cc(c1)Cl)CCCNC(=O)Nc1c(CCC(=O)NC)cccc1
• Canonical SMILES: CNC(=O)CCc1ccccc1NC(=O)NCCCn1ncc(c1)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-19-16(24)8-7-13-5-2-3-6-15(13)22-17(25)20-9-4-10-23-12-14(18)11-21-23/h2-3,5-6,11-12H,4,7-10H2,1H3,(H,19,24)(H2,20,22,25)
• InChIKey: BMCFXRKATJNIAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-({[3-(4-chloro-1H-pyrazol-1-yl)propyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• IUPAC Traditional name: 3-[2-({[3-(4-chloropyrazol-1-yl)propyl]carbamoyl}amino)phenyl]-N-methylpropanamide
• Synonyms: 3-{2-[({[3-(4-chloro-1H-pyrazol-1-yl)propyl]amino}carbonyl)amino]phenyl}-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2894335
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.4937075
• LogD (pH = 7.4): 1.4937217
• Log P: 1.4937224
• Molar Refractivity: 109.7845 cm^3
• Polarizability: 36.94345 Å^3
• Polar Surface Area: 88.05 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: 1.38
• LOG S: -3.03
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 8