1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase ID: 595261
• Molecular Formular: C18H22ClN5O2
• Molecular Mass: 375.85258
• Monoisotopic Mass: 375.14620265
• SMILES: C(=O)(N1CCCCC1)c1cc(NC(=O)NCc2cn(nc2)C)c(cc1)Cl
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)C(=O)N1CCCCC1)NCc1cnn(c1)C
• InChI: InChI=1S/C18H22ClN5O2/c1-23-12-13(11-21-23)10-20-18(26)22-16-9-14(5-6-15(16)19)17(25)24-7-3-2-4-8-24/h5-6,9,11-12H,2-4,7-8,10H2,1H3,(H2,20,22,26)
• InChIKey: ZSHMTXBWVWOZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-[(1-methyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC Traditional name: 1-[2-chloro-5-(piperidine-1-carbonyl)phenyl]-3-[(1-methylpyrazol-4-yl)methyl]urea
• Synonyms: N-[2-chloro-5-(piperidin-1-ylcarbonyl)phenyl]-N'-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.010454
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0057423
• LogD (pH = 7.4): 2.005812
• Log P: 2.0058231
• Molar Refractivity: 113.829 cm^3
• Polarizability: 37.756107 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.08
• LOG S: -2.86
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4