4-chloro-3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)-N-methylbenzamide

• ChemBase ID: 844556
• Molecular Formular: C17H22ClN5O2
• Molecular Mass: 363.84188
• Monoisotopic Mass: 363.14620265
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)Nc1cc(C(=O)NC)ccc1Cl)C
• Canonical SMILES: CNC(=O)c1ccc(c(c1)NC(=O)NCCCc1c(C)n[nH]c1C)Cl
• InChI: InChI=1S/C17H22ClN5O2/c1-10-13(11(2)23-22-10)5-4-8-20-17(25)21-15-9-12(16(24)19-3)6-7-14(15)18/h6-7,9H,4-5,8H2,1-3H3,(H,19,24)(H,22,23)(H2,20,21,25)
• InChIKey: ITQWIKOKMVFVLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)-N-methylbenzamide
• IUPAC Traditional name: 4-chloro-3-({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]carbamoyl}amino)-N-methylbenzamide
• Synonyms: 4-chloro-3-[({[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]amino}carbonyl)amino]-N-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.032942
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.8688209
• LogD (pH = 7.4): 1.8722131
• Log P: 1.8722662
• Molar Refractivity: 100.6715 cm^3
• Polarizability: 36.566654 Å^3
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 4
• Log P: 2.42
• LOG S: -3.92
• Polar Surface Area: 98.91 Å^2
• Rotatable Bonds: 6