propan-2-yl 2-chloro-5-({methyl[3-(1H-pyrazol-1-yl)propyl]carbamoyl}amino)benzoate

• ChemBase ID: 745812
• Molecular Formular: C18H23ClN4O3
• Molecular Mass: 378.85322
• Monoisotopic Mass: 378.1458683
• SMILES: c1(C(=O)OC(C)C)c(ccc(NC(=O)N(CCCn2nccc2)C)c1)Cl
• Canonical SMILES: CC(OC(=O)c1cc(ccc1Cl)NC(=O)N(CCCn1cccn1)C)C
• InChI: InChI=1S/C18H23ClN4O3/c1-13(2)26-17(24)15-12-14(6-7-16(15)19)21-18(25)22(3)9-5-11-23-10-4-8-20-23/h4,6-8,10,12-13H,5,9,11H2,1-3H3,(H,21,25)
• InChIKey: XUPWUXXWFIWJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl 2-chloro-5-({methyl[3-(1H-pyrazol-1-yl)propyl]carbamoyl}amino)benzoate
• IUPAC Traditional name: isopropyl 2-chloro-5-({methyl[3-(pyrazol-1-yl)propyl]carbamoyl}amino)benzoate
• Synonyms: isopropyl 2-chloro-5-[({methyl[3-(1H-pyrazol-1-yl)propyl]amino}carbonyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.068309
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9950721
• LogD (pH = 7.4): 2.9952054
• Log P: 2.995208
• Molar Refractivity: 113.2464 cm^3
• Polarizability: 38.310318 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -4.75
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8