2-chloro-4-({[3-(4-methyl-1H-pyrazol-1-yl)propyl]carbamoyl}amino)-N-(propan-2-yl)benzamide

• ChemBase ID: 857881
• Molecular Formular: C18H24ClN5O2
• Molecular Mass: 377.86846
• Monoisotopic Mass: 377.16185271
• SMILES: c1(C(=O)NC(C)C)c(cc(NC(=O)NCCCn2ncc(c2)C)cc1)Cl
• Canonical SMILES: CC(NC(=O)c1ccc(cc1Cl)NC(=O)NCCCn1ncc(c1)C)C
• InChI: InChI=1S/C18H24ClN5O2/c1-12(2)22-17(25)15-6-5-14(9-16(15)19)23-18(26)20-7-4-8-24-11-13(3)10-21-24/h5-6,9-12H,4,7-8H2,1-3H3,(H,22,25)(H2,20,23,26)
• InChIKey: PZXCJODEPSRJGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-({[3-(4-methyl-1H-pyrazol-1-yl)propyl]carbamoyl}amino)-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 2-chloro-N-isopropyl-4-({[3-(4-methylpyrazol-1-yl)propyl]carbamoyl}amino)benzamide
• Synonyms: 2-chloro-N-isopropyl-4-[({[3-(4-methyl-1H-pyrazol-1-yl)propyl]amino}carbonyl)amino]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.718349
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.3556685
• LogD (pH = 7.4): 2.3557892
• Log P: 2.3557928
• Molar Refractivity: 115.3407 cm^3
• Polarizability: 38.480247 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.64
• LOG S: -4.21
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7